REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1k9z_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALERELLVAT QAVRKASLLT KRIQSEVISH KDSTTITKND NSPVTTGDYA DATA SEQUENCE AQTIIINAIK SNFPDDKVVG EESSSGLSDA FVSGILNEIK ANDEVYNKNY DATA SEQUENCE KKDDFLFTND QFPLKSLEDV RQIIDFGNYE GGRKGRFWCL DPIDGTKGFL DATA SEQUENCE RGEQFAVCLA LIVDGVVQLG CIGCPNLVLS SYGAQDLKGH ESFGYIFRAV DATA SEQUENCE RGLGAFYSPS SDAESWTKIH VRHLKDTKDM ITLEGVEKGH SSHDEQTAIK DATA SEQUENCE NKLNISKSLH LDSQAKYCLL ALGLADVYLR LPIKLSYQEK IWDHAAGNVI DATA SEQUENCE VHEAGGIHTD AMEDVPLDFG NGRTLATKGV IASSGPRELH DLVVSTSCDV DATA SEQUENCE IQSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 3 L N 1.039 122.241 121.223 -0.036 0.000 4.053 3 L HA -0.216 4.103 4.340 -0.035 0.000 0.396 3 L C 1.375 178.239 176.870 -0.008 0.000 1.163 3 L CA 0.666 55.479 54.840 -0.045 0.000 0.912 3 L CB -1.505 40.496 42.059 -0.097 0.000 2.121 3 L HN 0.869 nan 8.230 nan 0.000 0.674 4 E N 0.129 120.335 120.200 0.009 0.000 2.031 4 E HA -0.194 4.135 4.350 -0.035 0.000 0.193 4 E C 1.895 178.534 176.600 0.065 0.000 0.994 4 E CA 1.613 58.020 56.400 0.011 0.000 0.800 4 E CB -0.051 29.655 29.700 0.009 0.000 0.752 4 E HN 0.371 nan 8.360 nan 0.000 0.447 5 R N 1.123 121.701 120.500 0.131 0.000 2.096 5 R HA -0.103 4.216 4.340 -0.035 0.000 0.235 5 R C 1.689 178.201 176.300 0.354 0.000 1.127 5 R CA 1.461 57.697 56.100 0.226 0.000 0.968 5 R CB -0.305 30.164 30.300 0.281 0.000 0.861 5 R HN 0.096 nan 8.270 nan 0.000 0.440 6 E N -0.178 120.224 120.200 0.337 0.000 2.110 6 E HA -0.136 4.193 4.350 -0.035 0.000 0.193 6 E C 1.689 178.465 176.600 0.293 0.000 0.988 6 E CA 1.151 57.774 56.400 0.371 0.000 0.804 6 E CB -0.302 29.430 29.700 0.054 0.000 0.745 6 E HN 0.195 nan 8.360 nan 0.000 0.458 7 L N 0.131 121.427 121.223 0.122 0.000 2.072 7 L HA -0.046 4.272 4.340 -0.035 0.000 0.205 7 L C 1.981 178.860 176.870 0.017 0.000 1.079 7 L CA 1.150 56.010 54.840 0.033 0.000 0.752 7 L CB -0.481 41.532 42.059 -0.076 0.000 0.906 7 L HN 0.198 nan 8.230 nan 0.000 0.436 8 L N -1.201 120.039 121.223 0.029 0.000 2.012 8 L HA -0.165 4.153 4.340 -0.035 0.000 0.210 8 L C 2.388 179.205 176.870 -0.088 0.000 1.073 8 L CA 1.957 56.781 54.840 -0.026 0.000 0.748 8 L CB -0.838 41.235 42.059 0.024 0.000 0.891 8 L HN 0.100 nan 8.230 nan 0.000 0.431 9 V N 0.289 120.274 119.914 0.118 0.000 2.287 9 V HA -0.334 3.765 4.120 -0.035 0.000 0.248 9 V C 2.843 178.958 176.094 0.035 0.000 1.053 9 V CA 1.808 64.209 62.300 0.168 0.000 1.027 9 V CB -1.534 30.508 31.823 0.365 0.000 0.646 9 V HN 0.647 nan 8.190 nan 0.000 0.447 10 A N -0.334 122.562 122.820 0.125 0.000 1.892 10 A HA -0.276 4.023 4.320 -0.035 0.000 0.218 10 A C 2.405 180.027 177.584 0.064 0.000 1.188 10 A CA 2.813 54.926 52.037 0.126 0.000 0.631 10 A CB -1.125 18.028 19.000 0.256 0.000 0.822 10 A HN 0.517 nan 8.150 nan 0.000 0.447 11 T N -0.188 114.380 114.554 0.024 0.000 2.674 11 T HA -0.137 4.192 4.350 -0.035 0.000 0.265 11 T C 2.114 176.838 174.700 0.040 0.000 1.039 11 T CA 1.542 63.675 62.100 0.055 0.000 1.150 11 T CB -0.255 68.642 68.868 0.047 0.000 0.864 11 T HN 0.458 nan 8.240 nan 0.000 0.427 12 Q N 0.725 120.433 119.800 -0.153 0.000 2.119 12 Q HA 0.071 4.389 4.340 -0.035 0.000 0.201 12 Q C 2.640 178.704 176.000 0.105 0.000 0.972 12 Q CA 1.378 57.071 55.803 -0.183 0.000 0.847 12 Q CB -0.676 27.470 28.738 -0.986 0.000 0.903 12 Q HN 0.573 nan 8.270 nan 0.000 0.433 13 A N 0.417 123.273 122.820 0.060 0.000 1.873 13 A HA -0.106 4.193 4.320 -0.035 0.000 0.215 13 A C 2.458 180.147 177.584 0.176 0.000 1.186 13 A CA 1.422 53.589 52.037 0.217 0.000 0.616 13 A CB -0.723 18.332 19.000 0.091 0.000 0.823 13 A HN 0.193 nan 8.150 nan 0.000 0.442 14 V N 0.169 120.166 119.914 0.139 0.000 2.332 14 V HA -0.290 3.809 4.120 -0.035 0.000 0.248 14 V C 2.658 178.866 176.094 0.190 0.000 1.055 14 V CA 2.410 64.802 62.300 0.152 0.000 1.038 14 V CB -0.841 31.076 31.823 0.157 0.000 0.651 14 V HN 0.655 nan 8.190 nan 0.000 0.450 15 R N 0.301 120.938 120.500 0.228 0.000 2.070 15 R HA -0.224 4.095 4.340 -0.035 0.000 0.233 15 R C 2.486 178.974 176.300 0.312 0.000 1.137 15 R CA 2.199 58.500 56.100 0.334 0.000 0.945 15 R CB -0.309 30.210 30.300 0.366 0.000 0.845 15 R HN 0.491 nan 8.270 nan 0.000 0.430 16 K N -0.248 120.202 120.400 0.084 0.000 2.097 16 K HA -0.097 4.202 4.320 -0.035 0.000 0.205 16 K C 1.861 178.341 176.600 -0.200 0.000 1.050 16 K CA 1.379 57.417 56.287 -0.414 0.000 0.938 16 K CB -0.124 31.799 32.500 -0.961 0.000 0.718 16 K HN 0.263 nan 8.250 nan 0.000 0.442 17 A N 0.533 123.331 122.820 -0.036 0.000 1.969 17 A HA -0.087 4.212 4.320 -0.035 0.000 0.218 17 A C 2.118 179.748 177.584 0.077 0.000 1.169 17 A CA 1.764 53.805 52.037 0.007 0.000 0.635 17 A CB -0.429 18.598 19.000 0.046 0.000 0.810 17 A HN 0.351 nan 8.150 nan 0.000 0.445 18 S N -0.543 115.249 115.700 0.153 0.000 2.368 18 S HA -0.122 4.327 4.470 -0.035 0.000 0.224 18 S C 1.845 176.564 174.600 0.198 0.000 1.029 18 S CA 1.371 59.722 58.200 0.252 0.000 0.988 18 S CB -0.373 63.039 63.200 0.353 0.000 0.838 18 S HN 0.508 nan 8.310 nan 0.000 0.462 19 L N 1.742 122.923 121.223 -0.071 0.000 2.046 19 L HA 0.029 4.348 4.340 -0.035 0.000 0.208 19 L C 2.056 178.850 176.870 -0.126 0.000 1.077 19 L CA 1.450 56.019 54.840 -0.452 0.000 0.747 19 L CB -0.567 41.009 42.059 -0.806 0.000 0.896 19 L HN 0.330 nan 8.230 nan 0.000 0.432 20 L N -1.103 120.081 121.223 -0.066 0.000 2.017 20 L HA -0.210 4.108 4.340 -0.035 0.000 0.208 20 L C 2.488 179.403 176.870 0.075 0.000 1.073 20 L CA 2.103 56.934 54.840 -0.016 0.000 0.745 20 L CB -0.596 41.439 42.059 -0.040 0.000 0.894 20 L HN 0.589 nan 8.230 nan 0.000 0.432 21 T N -2.835 111.802 114.554 0.138 0.000 2.821 21 T HA -0.225 4.104 4.350 -0.035 0.000 0.267 21 T C 1.857 176.805 174.700 0.413 0.000 1.046 21 T CA 1.312 63.550 62.100 0.230 0.000 1.139 21 T CB -0.296 68.695 68.868 0.205 0.000 0.871 21 T HN 0.191 nan 8.240 nan 0.000 0.454 22 K N 1.319 121.965 120.400 0.411 0.000 2.032 22 K HA -0.010 4.289 4.320 -0.035 0.000 0.209 22 K C 2.567 179.291 176.600 0.206 0.000 1.048 22 K CA 1.265 57.772 56.287 0.368 0.000 0.927 22 K CB -0.233 32.442 32.500 0.291 0.000 0.712 22 K HN 0.344 nan 8.250 nan 0.000 0.441 23 R N -0.267 120.310 120.500 0.127 0.000 2.115 23 R HA 0.060 4.379 4.340 -0.035 0.000 0.226 23 R C 2.239 178.579 176.300 0.066 0.000 1.100 23 R CA 1.363 57.506 56.100 0.072 0.000 0.980 23 R CB -0.184 30.134 30.300 0.031 0.000 0.875 23 R HN 0.325 nan 8.270 nan 0.000 0.445 24 I N 0.567 121.194 120.570 0.095 0.000 3.728 24 I HA -0.107 4.042 4.170 -0.035 0.000 0.307 24 I C 2.036 178.171 176.117 0.031 0.000 1.276 24 I CA 0.309 61.655 61.300 0.077 0.000 1.285 24 I CB 0.101 38.163 38.000 0.103 0.000 1.038 24 I HN 0.234 nan 8.210 nan 0.000 0.445 25 Q N 0.851 120.644 119.800 -0.011 0.000 2.077 25 Q HA -0.259 4.060 4.340 -0.035 0.000 0.206 25 Q C 2.256 178.064 176.000 -0.319 0.000 0.989 25 Q CA 2.916 58.499 55.803 -0.366 0.000 0.853 25 Q CB -0.001 28.527 28.738 -0.350 0.000 0.907 25 Q HN 0.653 nan 8.270 nan 0.000 0.418 26 S N -0.359 115.242 115.700 -0.165 0.000 2.383 26 S HA -0.161 4.288 4.470 -0.035 0.000 0.227 26 S C 1.587 176.086 174.600 -0.169 0.000 1.026 26 S CA 1.220 59.328 58.200 -0.153 0.000 0.981 26 S CB -0.290 62.855 63.200 -0.092 0.000 0.818 26 S HN 0.394 nan 8.310 nan 0.000 0.472 27 E N 1.360 121.489 120.200 -0.119 0.000 2.072 27 E HA -0.017 4.312 4.350 -0.035 0.000 0.191 27 E C 2.143 178.679 176.600 -0.106 0.000 0.985 27 E CA 1.044 57.379 56.400 -0.109 0.000 0.801 27 E CB -0.580 29.137 29.700 0.029 0.000 0.750 27 E HN 0.387 nan 8.360 nan 0.000 0.452 28 V N 0.986 120.857 119.914 -0.072 0.000 2.343 28 V HA -0.257 3.842 4.120 -0.035 0.000 0.247 28 V C 2.150 178.191 176.094 -0.087 0.000 1.051 28 V CA 1.584 63.866 62.300 -0.030 0.000 1.036 28 V CB -0.415 31.413 31.823 0.009 0.000 0.654 28 V HN 0.275 nan 8.190 nan 0.000 0.451 29 I N 0.932 121.392 120.570 -0.183 0.000 2.226 29 I HA -0.252 3.897 4.170 -0.035 0.000 0.245 29 I C 2.730 178.754 176.117 -0.155 0.000 1.100 29 I CA 1.905 63.106 61.300 -0.165 0.000 1.374 29 I CB -0.495 37.389 38.000 -0.194 0.000 1.057 29 I HN 0.508 nan 8.210 nan 0.000 0.413 30 S N 0.190 115.733 115.700 -0.263 0.000 2.368 30 S HA -0.182 4.267 4.470 -0.035 0.000 0.225 30 S C 1.348 175.756 174.600 -0.321 0.000 1.030 30 S CA 1.026 59.001 58.200 -0.375 0.000 0.999 30 S CB -0.402 62.379 63.200 -0.699 0.000 0.844 30 S HN 0.454 nan 8.310 nan 0.000 0.459 31 H N 1.133 120.199 119.070 -0.006 0.000 2.507 31 H HA 0.495 5.030 4.556 -0.036 0.000 0.271 31 H C 1.500 176.846 175.328 0.029 0.000 1.224 31 H CA 0.274 56.328 56.048 0.010 0.000 1.000 31 H CB -0.203 29.563 29.762 0.007 0.000 1.663 31 H HN 0.622 nan 8.280 nan 0.000 0.548 32 K N 0.383 120.839 120.400 0.093 0.000 2.211 32 K HA -0.136 4.163 4.320 -0.035 0.000 0.203 32 K C 1.782 178.444 176.600 0.104 0.000 1.050 32 K CA 1.464 57.800 56.287 0.082 0.000 0.945 32 K CB -1.143 nan 32.500 nan 0.000 0.732 32 K HN 0.588 nan 8.250 nan 0.000 0.451 33 D N 0.601 121.060 120.400 0.099 0.000 2.178 33 D HA -0.124 4.495 4.640 -0.035 0.000 0.202 33 D C 2.155 178.521 176.300 0.111 0.000 0.974 33 D CA 2.082 56.135 54.000 0.089 0.000 0.841 33 D CB -0.373 nan 40.800 nan 0.000 0.953 33 D HN 0.696 nan 8.370 nan 0.000 0.478 34 S N -1.229 114.552 115.700 0.134 0.000 2.502 34 S HA 0.032 4.481 4.470 -0.035 0.000 0.215 34 S C 1.979 176.728 174.600 0.248 0.000 1.009 34 S CA 1.344 59.637 58.200 0.154 0.000 0.908 34 S CB 0.199 63.453 63.200 0.091 0.000 0.801 34 S HN 0.616 nan 8.310 nan 0.000 0.505 35 T N -1.510 113.187 114.554 0.239 0.000 3.001 35 T HA 0.263 4.592 4.350 -0.035 0.000 0.251 35 T C 0.412 175.345 174.700 0.388 0.000 1.040 35 T CA 0.033 62.298 62.100 0.276 0.000 0.985 35 T CB 0.038 69.009 68.868 0.172 0.000 1.011 35 T HN 0.221 nan 8.240 nan 0.000 0.509 36 T N 2.256 116.981 114.554 0.284 0.000 2.807 36 T HA 0.706 5.035 4.350 -0.035 0.000 0.279 36 T C -0.755 174.030 174.700 0.141 0.000 0.993 36 T CA -0.553 61.674 62.100 0.212 0.000 0.970 36 T CB 1.564 70.518 68.868 0.143 0.000 0.950 36 T HN 0.237 nan 8.240 nan 0.000 0.441 37 I N 2.052 122.683 120.570 0.101 0.000 2.509 37 I HA 0.332 4.480 4.170 -0.035 0.000 0.293 37 I C 0.157 176.296 176.117 0.037 0.000 1.020 37 I CA -0.817 60.495 61.300 0.019 0.000 1.088 37 I CB 2.251 40.209 38.000 -0.071 0.000 1.267 37 I HN 0.474 nan 8.210 nan 0.000 0.430 38 T N 6.001 120.570 114.554 0.026 0.000 2.728 38 T HA 0.280 4.609 4.350 -0.035 0.000 0.296 38 T C 0.197 174.913 174.700 0.028 0.000 0.940 38 T CA -0.573 61.547 62.100 0.033 0.000 1.013 38 T CB 0.511 69.397 68.868 0.031 0.000 0.912 38 T HN 0.419 nan 8.240 nan 0.000 0.484 39 K N 2.369 122.792 120.400 0.039 0.000 2.318 39 K HA 0.187 4.486 4.320 -0.035 0.000 0.243 39 K C 1.662 178.287 176.600 0.043 0.000 1.047 39 K CA -0.787 55.525 56.287 0.041 0.000 0.937 39 K CB 0.363 32.894 32.500 0.052 0.000 1.225 39 K HN 0.566 nan 8.250 nan 0.000 0.506 40 N N 1.034 119.762 118.700 0.046 0.000 2.512 40 N HA -0.138 4.581 4.740 -0.035 0.000 0.183 40 N C 0.261 175.803 175.510 0.053 0.000 1.073 40 N CA 1.046 54.122 53.050 0.044 0.000 0.911 40 N CB -0.083 38.429 38.487 0.042 0.000 0.964 40 N HN 0.530 nan 8.380 nan 0.000 0.447 41 D N -0.556 119.884 120.400 0.066 0.000 2.368 41 D HA 0.048 4.667 4.640 -0.035 0.000 0.218 41 D C -0.097 176.245 176.300 0.069 0.000 1.112 41 D CA -0.436 53.609 54.000 0.075 0.000 0.834 41 D CB -0.391 40.469 40.800 0.101 0.000 0.953 41 D HN -0.027 nan 8.370 nan 0.000 0.505 42 N N -0.285 118.450 118.700 0.059 0.000 2.863 42 N HA -0.180 4.539 4.740 -0.035 0.000 0.245 42 N C -0.307 175.243 175.510 0.066 0.000 1.001 42 N CA 1.196 54.279 53.050 0.055 0.000 0.901 42 N CB -1.857 36.659 38.487 0.049 0.000 1.124 42 N HN 0.577 nan 8.380 nan 0.000 0.582 43 S N 0.520 116.266 115.700 0.077 0.000 2.601 43 S HA 0.619 5.068 4.470 -0.035 0.000 0.271 43 S C -2.325 172.320 174.600 0.074 0.000 1.305 43 S CA -0.950 57.304 58.200 0.089 0.000 1.022 43 S CB 2.374 65.634 63.200 0.100 0.000 0.940 43 S HN 0.030 nan 8.310 nan 0.000 0.525 44 P HA 0.468 nan 4.420 nan 0.000 0.281 44 P C -1.073 176.253 177.300 0.044 0.000 1.249 44 P CA -0.578 62.564 63.100 0.070 0.000 0.810 44 P CB 1.314 33.067 31.700 0.088 0.000 1.008 45 V N 1.465 121.402 119.914 0.038 0.000 2.888 45 V HA 0.641 4.740 4.120 -0.035 0.000 0.309 45 V C -0.474 175.671 176.094 0.086 0.000 1.114 45 V CA -0.220 62.062 62.300 -0.030 0.000 0.940 45 V CB 2.291 34.027 31.823 -0.145 0.000 1.021 45 V HN 0.948 nan 8.190 nan 0.000 0.426 46 T N 0.911 115.513 114.554 0.080 0.000 2.888 46 T HA 0.360 4.689 4.350 -0.035 0.000 0.288 46 T C 0.973 175.874 174.700 0.335 0.000 1.063 46 T CA 0.307 62.561 62.100 0.257 0.000 1.010 46 T CB 1.555 70.568 68.868 0.243 0.000 1.214 46 T HN 0.599 nan 8.240 nan 0.000 0.533 47 T N 0.956 115.712 114.554 0.338 0.000 2.721 47 T HA -0.051 4.277 4.350 -0.035 0.000 0.268 47 T C 2.165 176.935 174.700 0.117 0.000 1.038 47 T CA 2.119 64.308 62.100 0.148 0.000 1.145 47 T CB -1.047 67.774 68.868 -0.078 0.000 0.858 47 T HN 0.878 nan 8.240 nan 0.000 0.459 48 G N 1.217 110.063 108.800 0.076 0.000 2.402 48 G HA2 -0.189 3.749 3.960 -0.035 0.000 0.216 48 G HA3 -0.189 3.749 3.960 -0.035 0.000 0.216 48 G C 1.182 175.995 174.900 -0.146 0.000 1.162 48 G CA 1.090 46.162 45.100 -0.045 0.000 0.777 48 G HN 0.462 nan 8.290 nan 0.000 0.539 49 D N -0.291 119.990 120.400 -0.199 0.000 2.097 49 D HA -0.097 4.521 4.640 -0.035 0.000 0.195 49 D C 2.054 178.241 176.300 -0.189 0.000 0.989 49 D CA 0.952 54.790 54.000 -0.270 0.000 0.827 49 D CB -0.237 40.332 40.800 -0.386 0.000 0.966 49 D HN 0.402 nan 8.370 nan 0.000 0.456 50 Y N 0.973 121.279 120.300 0.010 0.000 2.200 50 Y HA -0.023 4.505 4.550 -0.036 0.000 0.290 50 Y C 2.441 178.342 175.900 0.001 0.000 1.137 50 Y CA 0.878 58.995 58.100 0.029 0.000 1.163 50 Y CB -0.723 37.804 38.460 0.112 0.000 0.988 50 Y HN -0.060 nan 8.280 nan 0.000 0.518 51 A N 0.091 122.990 122.820 0.133 0.000 1.902 51 A HA -0.137 4.162 4.320 -0.035 0.000 0.217 51 A C 2.467 180.063 177.584 0.020 0.000 1.181 51 A CA 1.910 53.978 52.037 0.052 0.000 0.623 51 A CB -1.249 17.761 19.000 0.016 0.000 0.818 51 A HN 0.394 nan 8.150 nan 0.000 0.443 52 A N -0.836 121.981 122.820 -0.004 0.000 1.902 52 A HA -0.222 4.077 4.320 -0.035 0.000 0.217 52 A C 2.202 179.788 177.584 0.004 0.000 1.181 52 A CA 1.899 53.930 52.037 -0.010 0.000 0.623 52 A CB -0.615 18.368 19.000 -0.029 0.000 0.818 52 A HN 0.657 nan 8.150 nan 0.000 0.443 53 Q N -0.779 119.022 119.800 0.002 0.000 2.084 53 Q HA -0.151 4.167 4.340 -0.035 0.000 0.202 53 Q C 2.029 178.050 176.000 0.035 0.000 0.978 53 Q CA 2.155 57.964 55.803 0.011 0.000 0.844 53 Q CB -0.312 28.430 28.738 0.007 0.000 0.898 53 Q HN 0.615 nan 8.270 nan 0.000 0.426 54 T N 1.025 115.613 114.554 0.057 0.000 2.652 54 T HA -0.154 4.175 4.350 -0.035 0.000 0.267 54 T C 1.765 176.488 174.700 0.039 0.000 1.039 54 T CA 1.532 63.666 62.100 0.055 0.000 1.153 54 T CB -0.254 68.649 68.868 0.059 0.000 0.863 54 T HN 0.275 nan 8.240 nan 0.000 0.428 55 I N 0.399 120.985 120.570 0.028 0.000 2.163 55 I HA -0.159 3.990 4.170 -0.035 0.000 0.243 55 I C 2.269 178.430 176.117 0.073 0.000 1.085 55 I CA 1.405 62.728 61.300 0.038 0.000 1.347 55 I CB -0.348 37.647 38.000 -0.007 0.000 1.044 55 I HN 0.226 nan 8.210 nan 0.000 0.408 56 I N 0.401 120.995 120.570 0.040 0.000 2.233 56 I HA -0.273 3.876 4.170 -0.035 0.000 0.243 56 I C 2.412 178.491 176.117 -0.064 0.000 1.093 56 I CA 1.492 62.799 61.300 0.013 0.000 1.380 56 I CB -0.215 37.788 38.000 0.006 0.000 1.067 56 I HN 0.123 nan 8.210 nan 0.000 0.413 57 I N 0.674 121.210 120.570 -0.056 0.000 2.286 57 I HA -0.290 3.859 4.170 -0.035 0.000 0.248 57 I C 2.177 178.205 176.117 -0.148 0.000 1.115 57 I CA 1.532 62.768 61.300 -0.107 0.000 1.392 57 I CB -0.561 37.431 38.000 -0.013 0.000 1.065 57 I HN 0.306 nan 8.210 nan 0.000 0.418 58 N N 0.915 119.574 118.700 -0.067 0.000 2.166 58 N HA -0.144 4.575 4.740 -0.035 0.000 0.186 58 N C 1.844 177.293 175.510 -0.102 0.000 1.019 58 N CA 1.380 54.380 53.050 -0.084 0.000 0.856 58 N CB -0.005 38.504 38.487 0.036 0.000 0.993 58 N HN 0.331 nan 8.380 nan 0.000 0.426 59 A N 0.338 123.137 122.820 -0.034 0.000 1.898 59 A HA -0.053 4.246 4.320 -0.035 0.000 0.216 59 A C 2.168 179.651 177.584 -0.168 0.000 1.181 59 A CA 0.926 52.933 52.037 -0.051 0.000 0.620 59 A CB -0.661 18.389 19.000 0.084 0.000 0.819 59 A HN 0.340 nan 8.150 nan 0.000 0.442 60 I N -0.411 120.011 120.570 -0.247 0.000 2.163 60 I HA -0.269 3.879 4.170 -0.035 0.000 0.243 60 I C 2.344 178.323 176.117 -0.231 0.000 1.085 60 I CA 1.389 62.493 61.300 -0.326 0.000 1.347 60 I CB -0.190 37.409 38.000 -0.669 0.000 1.044 60 I HN 0.150 nan 8.210 nan 0.000 0.408 61 K N 0.424 120.590 120.400 -0.389 0.000 2.148 61 K HA -0.035 4.264 4.320 -0.035 0.000 0.204 61 K C 2.240 178.643 176.600 -0.329 0.000 1.050 61 K CA 1.060 57.000 56.287 -0.577 0.000 0.942 61 K CB -0.354 31.351 32.500 -1.326 0.000 0.724 61 K HN 0.228 nan 8.250 nan 0.000 0.446 62 S N 1.413 116.988 115.700 -0.207 0.000 2.402 62 S HA -0.032 4.417 4.470 -0.035 0.000 0.229 62 S C 1.507 176.008 174.600 -0.165 0.000 1.021 62 S CA 0.883 59.065 58.200 -0.031 0.000 0.974 62 S CB -0.040 63.116 63.200 -0.073 0.000 0.800 62 S HN 0.350 nan 8.310 nan 0.000 0.484 63 N N -0.328 118.184 118.700 -0.312 0.000 2.388 63 N HA 0.151 4.870 4.740 -0.035 0.000 0.176 63 N C -0.788 174.228 175.510 -0.822 0.000 1.062 63 N CA 0.595 53.281 53.050 -0.606 0.000 0.895 63 N CB 0.457 38.486 38.487 -0.764 0.000 1.018 63 N HN 0.301 nan 8.380 nan 0.000 0.456 64 F N -0.064 119.859 119.950 -0.044 0.000 2.872 64 F HA 0.372 4.876 4.527 -0.038 0.000 0.365 64 F C -2.050 173.725 175.800 -0.042 0.000 1.296 64 F CA -1.689 56.311 58.000 0.001 0.000 1.199 64 F CB 1.839 40.888 39.000 0.082 0.000 1.687 64 F HN -0.211 nan 8.300 nan 0.000 0.604 65 P HA -0.134 nan 4.420 nan 0.000 0.219 65 P C 0.813 178.133 177.300 0.033 0.000 1.146 65 P CA 1.517 64.684 63.100 0.110 0.000 0.808 65 P CB 0.352 32.154 31.700 0.170 0.000 0.779 66 D N -1.571 118.863 120.400 0.057 0.000 2.339 66 D HA 0.025 4.644 4.640 -0.035 0.000 0.217 66 D C 0.059 176.353 176.300 -0.010 0.000 1.050 66 D CA 0.382 54.394 54.000 0.020 0.000 0.856 66 D CB -0.166 40.660 40.800 0.042 0.000 0.922 66 D HN 0.181 nan 8.370 nan 0.000 0.518 67 D N 1.510 121.925 120.400 0.025 0.000 2.372 67 D HA 0.109 4.728 4.640 -0.035 0.000 0.243 67 D C 0.347 176.647 176.300 -0.001 0.000 1.121 67 D CA 0.309 54.351 54.000 0.069 0.000 0.898 67 D CB 1.094 42.050 40.800 0.261 0.000 1.202 67 D HN -0.147 nan 8.370 nan 0.000 0.428 68 K N 0.442 120.844 120.400 0.002 0.000 2.174 68 K HA 0.570 4.868 4.320 -0.035 0.000 0.275 68 K C -0.854 175.860 176.600 0.190 0.000 1.015 68 K CA -0.741 55.488 56.287 -0.097 0.000 0.933 68 K CB 1.433 33.572 32.500 -0.601 0.000 1.025 68 K HN 0.087 nan 8.250 nan 0.000 0.463 69 V N 2.469 122.514 119.914 0.220 0.000 2.577 69 V HA 0.198 4.297 4.120 -0.035 0.000 0.303 69 V C -0.685 175.636 176.094 0.379 0.000 1.042 69 V CA -1.069 61.440 62.300 0.347 0.000 0.872 69 V CB 1.897 33.845 31.823 0.209 0.000 0.998 69 V HN 0.450 nan 8.190 nan 0.000 0.423 70 V N 4.207 124.399 119.914 0.462 0.000 2.320 70 V HA 0.682 4.781 4.120 -0.035 0.000 0.265 70 V C 0.824 177.068 176.094 0.250 0.000 1.048 70 V CA 0.064 62.584 62.300 0.367 0.000 0.865 70 V CB 1.067 33.169 31.823 0.466 0.000 1.043 70 V HN 0.985 nan 8.190 nan 0.000 0.474 71 G N 2.474 111.310 108.800 0.060 0.000 2.452 71 G HA2 0.453 4.392 3.960 -0.035 0.000 0.324 71 G HA3 0.453 4.392 3.960 -0.035 0.000 0.324 71 G C 0.442 175.051 174.900 -0.485 0.000 1.214 71 G CA -0.300 44.714 45.100 -0.144 0.000 0.947 71 G HN 0.681 nan 8.290 nan 0.000 0.478 72 E N 0.429 120.096 120.200 -0.888 0.000 2.077 72 E HA -0.099 4.230 4.350 -0.035 0.000 0.193 72 E C 0.321 176.614 176.600 -0.512 0.000 0.989 72 E CA 0.911 56.559 56.400 -1.253 0.000 0.800 72 E CB 0.162 29.146 29.700 -1.193 0.000 0.746 72 E HN 0.503 nan 8.360 nan 0.000 0.452 73 E N 0.316 120.331 120.200 -0.309 0.000 2.250 73 E HA 0.305 4.633 4.350 -0.035 0.000 0.265 73 E C -0.853 175.760 176.600 0.023 0.000 1.033 73 E CA -0.378 55.946 56.400 -0.127 0.000 0.888 73 E CB 1.834 31.410 29.700 -0.206 0.000 1.151 73 E HN -0.025 nan 8.360 nan 0.000 0.412 74 S N -0.487 115.301 115.700 0.148 0.000 2.549 74 S HA 0.224 4.673 4.470 -0.035 0.000 0.280 74 S C 0.426 175.115 174.600 0.148 0.000 1.109 74 S CA -0.284 57.986 58.200 0.117 0.000 0.905 74 S CB 1.108 64.345 63.200 0.062 0.000 1.081 74 S HN 0.446 nan 8.310 nan 0.000 0.477 75 S N 2.202 117.921 115.700 0.032 0.000 2.593 75 S HA 0.181 4.630 4.470 -0.035 0.000 0.217 75 S C 0.428 174.977 174.600 -0.086 0.000 0.966 75 S CA -0.188 57.962 58.200 -0.083 0.000 0.914 75 S CB -0.299 62.850 63.200 -0.086 0.000 0.776 75 S HN 0.561 nan 8.310 nan 0.000 0.523 76 S N 1.559 117.236 115.700 -0.038 0.000 2.546 76 S HA 0.453 4.902 4.470 -0.035 0.000 0.290 76 S C 1.463 176.029 174.600 -0.057 0.000 1.290 76 S CA 0.384 58.561 58.200 -0.039 0.000 1.069 76 S CB 0.241 63.432 63.200 -0.015 0.000 0.846 76 S HN 1.122 nan 8.310 nan 0.000 0.495 77 G N 2.094 110.857 108.800 -0.061 0.000 2.234 77 G HA2 -0.254 3.684 3.960 -0.035 0.000 0.260 77 G HA3 -0.254 3.684 3.960 -0.035 0.000 0.260 77 G C 0.100 174.933 174.900 -0.112 0.000 0.987 77 G CA -0.031 45.026 45.100 -0.072 0.000 0.625 77 G HN 0.608 nan 8.290 nan 0.000 0.532 78 L N 2.183 123.315 121.223 -0.152 0.000 2.453 78 L HA 0.406 4.725 4.340 -0.035 0.000 0.272 78 L C 1.548 178.370 176.870 -0.081 0.000 1.182 78 L CA 0.289 55.013 54.840 -0.193 0.000 0.858 78 L CB 0.868 42.783 42.059 -0.238 0.000 1.120 78 L HN 0.500 nan 8.230 nan 0.000 0.474 79 S N 0.639 116.317 115.700 -0.036 0.000 2.614 79 S HA 0.085 4.534 4.470 -0.035 0.000 0.265 79 S C 0.619 175.247 174.600 0.046 0.000 1.303 79 S CA -0.771 57.437 58.200 0.013 0.000 1.000 79 S CB 1.322 64.542 63.200 0.033 0.000 0.935 79 S HN 0.593 nan 8.310 nan 0.000 0.551 80 D N 1.458 121.873 120.400 0.025 0.000 2.149 80 D HA -0.034 4.585 4.640 -0.035 0.000 0.198 80 D C 2.182 178.500 176.300 0.030 0.000 0.990 80 D CA 1.803 55.815 54.000 0.019 0.000 0.839 80 D CB -0.782 40.021 40.800 0.006 0.000 0.948 80 D HN 0.713 nan 8.370 nan 0.000 0.460 81 A N -0.089 122.758 122.820 0.044 0.000 1.902 81 A HA -0.163 4.136 4.320 -0.035 0.000 0.217 81 A C 2.125 179.740 177.584 0.052 0.000 1.181 81 A CA 0.940 53.000 52.037 0.038 0.000 0.623 81 A CB -0.952 18.074 19.000 0.044 0.000 0.818 81 A HN 0.268 nan 8.150 nan 0.000 0.443 82 F N 0.481 120.406 119.950 -0.041 0.000 2.146 82 F HA -0.124 4.382 4.527 -0.035 0.000 0.298 82 F C 2.258 178.020 175.800 -0.063 0.000 1.096 82 F CA 1.812 59.784 58.000 -0.047 0.000 1.275 82 F CB -0.058 38.905 39.000 -0.062 0.000 1.008 82 F HN 0.034 nan 8.300 nan 0.000 0.480 83 V N 0.120 120.091 119.914 0.096 0.000 2.407 83 V HA -0.302 3.797 4.120 -0.035 0.000 0.248 83 V C 2.576 178.638 176.094 -0.053 0.000 1.055 83 V CA 1.911 64.211 62.300 0.000 0.000 1.049 83 V CB -1.241 30.584 31.823 0.003 0.000 0.662 83 V HN 0.559 nan 8.190 nan 0.000 0.455 84 S N 1.052 116.725 115.700 -0.046 0.000 2.399 84 S HA -0.109 4.340 4.470 -0.035 0.000 0.231 84 S C 2.070 176.618 174.600 -0.087 0.000 1.022 84 S CA 1.436 59.604 58.200 -0.053 0.000 0.983 84 S CB -0.842 62.336 63.200 -0.036 0.000 0.803 84 S HN 0.544 nan 8.310 nan 0.000 0.480 85 G N 1.849 110.561 108.800 -0.148 0.000 2.402 85 G HA2 -0.011 3.928 3.960 -0.035 0.000 0.216 85 G HA3 -0.011 3.928 3.960 -0.035 0.000 0.216 85 G C 1.391 176.179 174.900 -0.188 0.000 1.162 85 G CA 0.826 45.809 45.100 -0.195 0.000 0.777 85 G HN 0.558 nan 8.290 nan 0.000 0.539 86 I N 0.046 120.488 120.570 -0.214 0.000 2.127 86 I HA -0.175 3.974 4.170 -0.035 0.000 0.241 86 I C 2.585 178.665 176.117 -0.063 0.000 1.075 86 I CA 0.750 61.981 61.300 -0.115 0.000 1.334 86 I CB -0.266 37.698 38.000 -0.061 0.000 1.040 86 I HN 0.149 nan 8.210 nan 0.000 0.405 87 L N 1.223 122.414 121.223 -0.054 0.000 2.046 87 L HA -0.238 4.081 4.340 -0.035 0.000 0.208 87 L C 2.163 179.010 176.870 -0.038 0.000 1.077 87 L CA 1.977 56.797 54.840 -0.034 0.000 0.747 87 L CB -1.069 40.975 42.059 -0.026 0.000 0.896 87 L HN 0.263 nan 8.230 nan 0.000 0.432 88 N N -0.600 118.071 118.700 -0.049 0.000 2.120 88 N HA -0.202 4.517 4.740 -0.035 0.000 0.188 88 N C 1.714 177.200 175.510 -0.040 0.000 1.024 88 N CA 1.434 54.458 53.050 -0.043 0.000 0.852 88 N CB -0.053 38.405 38.487 -0.048 0.000 1.003 88 N HN 0.344 nan 8.380 nan 0.000 0.424 89 E N 0.254 120.426 120.200 -0.047 0.000 2.110 89 E HA -0.117 4.212 4.350 -0.035 0.000 0.193 89 E C 2.132 178.710 176.600 -0.038 0.000 0.988 89 E CA 0.664 57.043 56.400 -0.036 0.000 0.804 89 E CB -0.227 29.454 29.700 -0.032 0.000 0.745 89 E HN 0.560 nan 8.360 nan 0.000 0.458 90 I N 1.091 121.636 120.570 -0.042 0.000 2.226 90 I HA -0.256 3.893 4.170 -0.035 0.000 0.245 90 I C 2.171 178.253 176.117 -0.058 0.000 1.100 90 I CA 1.062 62.329 61.300 -0.055 0.000 1.374 90 I CB -0.152 37.821 38.000 -0.045 0.000 1.057 90 I HN -0.056 nan 8.210 nan 0.000 0.413 91 K N 0.955 121.330 120.400 -0.041 0.000 2.155 91 K HA 0.036 4.335 4.320 -0.035 0.000 0.203 91 K C 2.158 178.741 176.600 -0.028 0.000 1.052 91 K CA 1.306 57.574 56.287 -0.033 0.000 0.948 91 K CB -0.655 31.831 32.500 -0.023 0.000 0.728 91 K HN 0.283 nan 8.250 nan 0.000 0.448 92 A N 1.658 124.462 122.820 -0.026 0.000 1.902 92 A HA -0.230 4.069 4.320 -0.035 0.000 0.217 92 A C 2.162 179.737 177.584 -0.015 0.000 1.181 92 A CA 2.052 54.079 52.037 -0.017 0.000 0.623 92 A CB -0.730 18.261 19.000 -0.014 0.000 0.818 92 A HN 0.417 nan 8.150 nan 0.000 0.443 93 N N 0.112 118.794 118.700 -0.030 0.000 2.120 93 N HA -0.155 4.564 4.740 -0.035 0.000 0.188 93 N C 1.175 176.675 175.510 -0.017 0.000 1.024 93 N CA 1.697 54.727 53.050 -0.034 0.000 0.852 93 N CB -0.251 38.189 38.487 -0.078 0.000 1.003 93 N HN 0.381 nan 8.380 nan 0.000 0.424 94 D N 0.216 120.587 120.400 -0.047 0.000 2.149 94 D HA -0.170 4.449 4.640 -0.035 0.000 0.198 94 D C 1.612 177.933 176.300 0.035 0.000 0.990 94 D CA 0.744 54.728 54.000 -0.027 0.000 0.839 94 D CB -0.256 40.514 40.800 -0.051 0.000 0.948 94 D HN 0.443 nan 8.370 nan 0.000 0.460 95 E N 0.693 120.902 120.200 0.016 0.000 2.106 95 E HA -0.098 4.231 4.350 -0.035 0.000 0.192 95 E C 2.101 178.711 176.600 0.016 0.000 0.984 95 E CA 0.421 56.828 56.400 0.013 0.000 0.806 95 E CB 0.225 29.925 29.700 0.001 0.000 0.750 95 E HN 0.091 nan 8.360 nan 0.000 0.458 96 V N 0.412 120.344 119.914 0.030 0.000 2.346 96 V HA -0.212 3.887 4.120 -0.035 0.000 0.244 96 V C 2.237 178.359 176.094 0.046 0.000 1.037 96 V CA 1.706 64.020 62.300 0.024 0.000 1.029 96 V CB -0.794 31.053 31.823 0.040 0.000 0.663 96 V HN 0.290 nan 8.190 nan 0.000 0.454 97 Y N 1.840 122.135 120.300 -0.009 0.000 2.145 97 Y HA -0.234 4.299 4.550 -0.029 0.000 0.286 97 Y C 2.491 178.412 175.900 0.034 0.000 1.145 97 Y CA 2.137 60.278 58.100 0.069 0.000 1.148 97 Y CB -0.141 38.308 38.460 -0.018 0.000 0.981 97 Y HN 0.301 nan 8.280 nan 0.000 0.507 98 N N 0.155 118.937 118.700 0.136 0.000 2.244 98 N HA -0.122 4.597 4.740 -0.035 0.000 0.183 98 N C 1.573 177.059 175.510 -0.040 0.000 1.016 98 N CA 1.228 54.321 53.050 0.070 0.000 0.866 98 N CB -0.230 38.312 38.487 0.093 0.000 0.980 98 N HN 0.360 nan 8.380 nan 0.000 0.430 99 K N 0.154 120.508 120.400 -0.077 0.000 2.057 99 K HA 0.063 4.362 4.320 -0.035 0.000 0.206 99 K C 1.098 177.567 176.600 -0.219 0.000 1.050 99 K CA 0.935 57.150 56.287 -0.120 0.000 0.935 99 K CB 0.120 32.549 32.500 -0.118 0.000 0.715 99 K HN 0.250 nan 8.250 nan 0.000 0.439 100 N N -1.281 117.183 118.700 -0.392 0.000 2.463 100 N HA 0.019 4.737 4.740 -0.035 0.000 0.183 100 N C 0.443 175.477 175.510 -0.792 0.000 1.064 100 N CA 0.765 53.383 53.050 -0.719 0.000 0.879 100 N CB 0.624 38.374 38.487 -1.229 0.000 1.148 100 N HN 0.142 nan 8.380 nan 0.000 0.451 101 Y N 0.835 120.953 120.300 -0.303 0.000 2.675 101 Y HA 0.332 4.850 4.550 -0.053 0.000 0.248 101 Y C 0.196 175.862 175.900 -0.389 0.000 1.161 101 Y CA -0.818 57.039 58.100 -0.405 0.000 1.203 101 Y CB 0.065 38.114 38.460 -0.685 0.000 1.262 101 Y HN -0.246 nan 8.280 nan 0.000 0.544 102 K N 2.329 122.653 120.400 -0.127 0.000 2.491 102 K HA -0.017 4.282 4.320 -0.035 0.000 0.279 102 K C 0.091 176.773 176.600 0.137 0.000 1.026 102 K CA 0.051 56.378 56.287 0.066 0.000 1.070 102 K CB 0.416 32.963 32.500 0.078 0.000 0.887 102 K HN -0.110 nan 8.250 nan 0.000 0.481 103 K N 3.898 124.455 120.400 0.262 0.000 2.248 103 K HA 0.087 4.386 4.320 -0.035 0.000 0.281 103 K C -1.058 175.674 176.600 0.219 0.000 1.054 103 K CA -0.509 55.909 56.287 0.218 0.000 0.903 103 K CB 0.951 33.586 32.500 0.225 0.000 1.077 103 K HN 0.593 nan 8.250 nan 0.000 0.474 104 D N 3.077 123.564 120.400 0.145 0.000 2.443 104 D HA 0.011 4.629 4.640 -0.035 0.000 0.239 104 D C -0.446 175.937 176.300 0.138 0.000 1.136 104 D CA 0.858 54.931 54.000 0.122 0.000 0.879 104 D CB 0.500 41.348 40.800 0.079 0.000 1.195 104 D HN 0.719 nan 8.370 nan 0.000 0.443 105 D N 1.156 121.623 120.400 0.111 0.000 2.723 105 D HA -0.259 4.360 4.640 -0.035 0.000 0.236 105 D C -1.514 174.870 176.300 0.140 0.000 1.138 105 D CA 0.659 54.712 54.000 0.088 0.000 0.676 105 D CB -1.246 39.595 40.800 0.068 0.000 1.069 105 D HN 0.291 nan 8.370 nan 0.000 0.430 106 F N 0.078 120.029 119.950 0.001 0.000 2.561 106 F HA 0.534 5.047 4.527 -0.023 0.000 0.313 106 F C -1.306 174.450 175.800 -0.073 0.000 1.126 106 F CA -0.945 57.016 58.000 -0.065 0.000 0.918 106 F CB 1.172 40.121 39.000 -0.085 0.000 1.199 106 F HN -0.102 nan 8.300 nan 0.000 0.444 107 L N 6.891 127.415 121.223 -1.165 0.000 2.313 107 L HA 0.362 4.681 4.340 -0.035 0.000 0.283 107 L C -0.179 176.133 176.870 -0.930 0.000 1.013 107 L CA -0.439 53.967 54.840 -0.723 0.000 0.816 107 L CB 1.618 43.426 42.059 -0.419 0.000 1.236 107 L HN 0.752 nan 8.230 nan 0.000 0.419 108 F N 0.291 120.076 119.950 -0.275 0.000 2.698 108 F HA 0.048 4.550 4.527 -0.043 0.000 0.295 108 F C 1.281 177.036 175.800 -0.075 0.000 1.124 108 F CA 0.105 58.049 58.000 -0.092 0.000 1.426 108 F CB 0.668 39.694 39.000 0.045 0.000 1.120 108 F HN 0.525 nan 8.300 nan 0.000 0.583 109 T N -1.883 112.724 114.554 0.089 0.000 2.843 109 T HA 0.622 4.951 4.350 -0.035 0.000 0.302 109 T C -0.979 173.743 174.700 0.036 0.000 1.232 109 T CA -0.858 61.294 62.100 0.086 0.000 1.009 109 T CB 2.642 71.571 68.868 0.102 0.000 1.254 109 T HN 0.095 nan 8.240 nan 0.000 0.504 110 N N -0.846 117.890 118.700 0.061 0.000 3.344 110 N HA 0.319 5.038 4.740 -0.035 0.000 0.296 110 N C 0.046 175.559 175.510 0.005 0.000 1.571 110 N CA -0.681 52.379 53.050 0.017 0.000 0.844 110 N CB -0.120 38.363 38.487 -0.007 0.000 1.718 110 N HN 0.538 nan 8.380 nan 0.000 0.589 111 D N -0.261 120.121 120.400 -0.030 0.000 2.116 111 D HA -0.244 4.374 4.640 -0.035 0.000 0.193 111 D C 1.159 177.391 176.300 -0.113 0.000 0.998 111 D CA 1.718 55.684 54.000 -0.057 0.000 0.836 111 D CB 0.119 40.884 40.800 -0.059 0.000 0.951 111 D HN 0.672 nan 8.370 nan 0.000 0.449 112 Q N -0.645 119.037 119.800 -0.196 0.000 2.123 112 Q HA -0.102 4.217 4.340 -0.035 0.000 0.199 112 Q C -0.002 175.595 176.000 -0.673 0.000 0.966 112 Q CA 0.848 56.365 55.803 -0.476 0.000 0.845 112 Q CB 0.224 28.570 28.738 -0.654 0.000 0.907 112 Q HN 0.131 nan 8.270 nan 0.000 0.439 113 F N 0.451 120.410 119.950 0.014 0.000 2.531 113 F HA 0.338 4.844 4.527 -0.035 0.000 0.333 113 F C -1.988 173.827 175.800 0.024 0.000 1.292 113 F CA -2.285 55.736 58.000 0.034 0.000 1.184 113 F CB 1.676 40.696 39.000 0.033 0.000 1.426 113 F HN 0.065 nan 8.300 nan 0.000 0.559 114 P HA 0.003 nan 4.420 nan 0.000 0.240 114 P C 0.517 177.867 177.300 0.082 0.000 1.190 114 P CA 0.356 63.503 63.100 0.080 0.000 0.781 114 P CB 0.825 32.546 31.700 0.034 0.000 0.931 115 L N -1.002 120.284 121.223 0.104 0.000 3.713 115 L HA -0.191 4.128 4.340 -0.035 0.000 0.499 115 L C 0.834 177.732 176.870 0.046 0.000 1.281 115 L CA 0.961 55.849 54.840 0.080 0.000 0.796 115 L CB -1.969 40.137 42.059 0.079 0.000 1.535 115 L HN -0.013 nan 8.230 nan 0.000 0.851 116 K N -1.389 119.034 120.400 0.039 0.000 2.424 116 K HA 0.309 4.608 4.320 -0.035 0.000 0.198 116 K C 0.765 177.373 176.600 0.014 0.000 1.190 116 K CA 0.682 56.982 56.287 0.021 0.000 0.935 116 K CB 0.661 33.171 32.500 0.017 0.000 1.087 116 K HN 0.639 nan 8.250 nan 0.000 0.524 117 S N -0.751 114.960 115.700 0.017 0.000 2.689 117 S HA 0.325 4.774 4.470 -0.035 0.000 0.306 117 S C 1.087 175.692 174.600 0.007 0.000 1.104 117 S CA -0.852 57.353 58.200 0.009 0.000 0.973 117 S CB 1.126 64.331 63.200 0.008 0.000 1.121 117 S HN 0.039 nan 8.310 nan 0.000 0.523 118 L N 0.443 121.665 121.223 -0.001 0.000 2.079 118 L HA -0.085 4.234 4.340 -0.035 0.000 0.210 118 L C 2.546 179.412 176.870 -0.005 0.000 1.081 118 L CA 1.296 56.133 54.840 -0.005 0.000 0.752 118 L CB -0.648 41.406 42.059 -0.008 0.000 0.896 118 L HN 0.688 nan 8.230 nan 0.000 0.433 119 E N 0.160 120.357 120.200 -0.003 0.000 2.106 119 E HA -0.180 4.149 4.350 -0.035 0.000 0.192 119 E C 1.795 178.397 176.600 0.002 0.000 0.984 119 E CA 0.948 57.344 56.400 -0.007 0.000 0.806 119 E CB -0.251 29.446 29.700 -0.006 0.000 0.750 119 E HN 0.458 nan 8.360 nan 0.000 0.458 120 D N 0.322 120.736 120.400 0.023 0.000 2.104 120 D HA -0.122 4.497 4.640 -0.035 0.000 0.194 120 D C 2.129 178.458 176.300 0.048 0.000 0.994 120 D CA 0.830 54.864 54.000 0.057 0.000 0.830 120 D CB -0.208 40.636 40.800 0.072 0.000 0.959 120 D HN 0.019 nan 8.370 nan 0.000 0.452 121 V N 1.210 121.141 119.914 0.028 0.000 2.295 121 V HA -0.252 3.847 4.120 -0.035 0.000 0.246 121 V C 2.508 178.604 176.094 0.003 0.000 1.049 121 V CA 1.665 63.978 62.300 0.022 0.000 1.024 121 V CB -0.393 31.435 31.823 0.009 0.000 0.648 121 V HN 0.139 nan 8.190 nan 0.000 0.447 122 R N -0.304 120.184 120.500 -0.021 0.000 2.083 122 R HA -0.232 4.087 4.340 -0.035 0.000 0.237 122 R C 2.457 178.711 176.300 -0.076 0.000 1.137 122 R CA 1.920 57.992 56.100 -0.047 0.000 0.951 122 R CB -0.460 29.809 30.300 -0.052 0.000 0.851 122 R HN 0.611 nan 8.270 nan 0.000 0.434 123 Q N 0.682 120.427 119.800 -0.092 0.000 2.061 123 Q HA -0.186 4.133 4.340 -0.035 0.000 0.204 123 Q C 2.042 177.871 176.000 -0.285 0.000 0.984 123 Q CA 1.413 57.085 55.803 -0.218 0.000 0.846 123 Q CB 0.104 28.752 28.738 -0.150 0.000 0.902 123 Q HN 0.250 nan 8.270 nan 0.000 0.421 124 I N 0.884 121.431 120.570 -0.038 0.000 2.179 124 I HA -0.267 3.881 4.170 -0.035 0.000 0.242 124 I C 2.415 178.584 176.117 0.086 0.000 1.088 124 I CA 1.166 62.536 61.300 0.117 0.000 1.357 124 I CB -1.038 37.045 38.000 0.137 0.000 1.051 124 I HN 0.337 nan 8.210 nan 0.000 0.409 125 I N 0.963 121.559 120.570 0.044 0.000 2.194 125 I HA -0.320 3.829 4.170 -0.035 0.000 0.246 125 I C 1.794 177.938 176.117 0.046 0.000 1.093 125 I CA 1.527 62.868 61.300 0.068 0.000 1.355 125 I CB -0.415 37.641 38.000 0.094 0.000 1.046 125 I HN 0.188 nan 8.210 nan 0.000 0.413 126 D N 0.103 120.483 120.400 -0.034 0.000 2.363 126 D HA -0.077 4.542 4.640 -0.035 0.000 0.220 126 D C 1.754 178.040 176.300 -0.024 0.000 0.994 126 D CA 0.745 54.713 54.000 -0.054 0.000 0.890 126 D CB -0.107 40.626 40.800 -0.111 0.000 0.906 126 D HN 0.222 nan 8.370 nan 0.000 0.530 127 F N 0.786 120.755 119.950 0.031 0.000 2.641 127 F HA 0.073 4.579 4.527 -0.035 0.000 0.298 127 F C 2.360 178.188 175.800 0.048 0.000 1.146 127 F CA 0.295 58.313 58.000 0.029 0.000 1.464 127 F CB -0.486 38.504 39.000 -0.017 0.000 1.101 127 F HN -0.037 nan 8.300 nan 0.000 0.585 128 G N -0.149 108.770 108.800 0.199 0.000 3.210 128 G HA2 -0.153 3.786 3.960 -0.035 0.000 0.220 128 G HA3 -0.153 3.786 3.960 -0.035 0.000 0.220 128 G C 1.084 176.065 174.900 0.136 0.000 1.200 128 G CA 0.145 45.334 45.100 0.147 0.000 0.834 128 G HN 0.368 nan 8.290 nan 0.000 0.524 129 N N -0.403 118.391 118.700 0.156 0.000 2.313 129 N HA 0.022 4.741 4.740 -0.035 0.000 0.207 129 N C 0.023 175.634 175.510 0.169 0.000 1.141 129 N CA -0.979 52.149 53.050 0.129 0.000 0.830 129 N CB -0.272 38.272 38.487 0.095 0.000 1.008 129 N HN 0.245 nan 8.380 nan 0.000 0.481 130 Y N 2.526 122.865 120.300 0.065 0.000 2.457 130 Y HA 0.059 4.588 4.550 -0.035 0.000 0.341 130 Y C 1.576 177.454 175.900 -0.037 0.000 1.240 130 Y CA -0.621 57.486 58.100 0.011 0.000 1.437 130 Y CB 0.999 39.458 38.460 -0.002 0.000 1.328 130 Y HN 0.229 nan 8.280 nan 0.000 0.588 131 E N 3.305 123.048 120.200 -0.762 0.000 2.479 131 E HA 0.247 4.575 4.350 -0.035 0.000 0.193 131 E C 1.059 177.203 176.600 -0.761 0.000 1.049 131 E CA 0.580 56.636 56.400 -0.575 0.000 0.870 131 E CB -0.460 28.992 29.700 -0.413 0.000 0.944 131 E HN 0.919 nan 8.360 nan 0.000 0.492 132 G N 0.774 108.715 108.800 -1.432 0.000 2.569 132 G HA2 -0.012 3.927 3.960 -0.035 0.000 0.259 132 G HA3 -0.012 3.927 3.960 -0.035 0.000 0.259 132 G C 0.496 174.964 174.900 -0.721 0.000 1.263 132 G CA 0.366 44.654 45.100 -1.353 0.000 0.928 132 G HN 1.237 nan 8.290 nan 0.000 0.572 133 G N -2.412 106.239 108.800 -0.248 0.000 2.331 133 G HA2 0.422 4.361 3.960 -0.035 0.000 0.479 133 G HA3 0.422 4.361 3.960 -0.035 0.000 0.479 133 G C 0.357 175.341 174.900 0.139 0.000 1.262 133 G CA 0.789 45.865 45.100 -0.039 0.000 1.029 133 G HN 1.843 nan 8.290 nan 0.000 0.487 134 R N 0.028 120.580 120.500 0.086 0.000 2.119 134 R HA 0.294 4.613 4.340 -0.035 0.000 0.222 134 R C 1.237 177.602 176.300 0.109 0.000 1.088 134 R CA 2.058 58.211 56.100 0.089 0.000 0.984 134 R CB -0.161 30.163 30.300 0.042 0.000 0.884 134 R HN 0.462 nan 8.270 nan 0.000 0.447 135 K N -0.435 120.038 120.400 0.121 0.000 2.259 135 K HA 0.708 5.007 4.320 -0.035 0.000 0.249 135 K C -0.137 176.557 176.600 0.158 0.000 0.942 135 K CA -0.500 55.852 56.287 0.108 0.000 0.816 135 K CB 1.077 33.621 32.500 0.075 0.000 1.155 135 K HN 0.610 nan 8.250 nan 0.000 0.428 136 G N 0.937 109.801 108.800 0.107 0.000 2.728 136 G HA2 -0.198 3.741 3.960 -0.035 0.000 0.294 136 G HA3 -0.198 3.741 3.960 -0.035 0.000 0.294 136 G C -0.758 174.202 174.900 0.100 0.000 1.342 136 G CA -0.177 44.980 45.100 0.095 0.000 0.866 136 G HN 0.812 nan 8.290 nan 0.000 0.534 137 R N -0.319 120.203 120.500 0.038 0.000 2.407 137 R HA 0.764 5.083 4.340 -0.035 0.000 0.303 137 R C -0.328 175.997 176.300 0.040 0.000 0.981 137 R CA -0.550 55.498 56.100 -0.087 0.000 0.905 137 R CB 0.574 30.770 30.300 -0.172 0.000 1.099 137 R HN 1.379 nan 8.270 nan 0.000 0.459 138 F N 0.783 120.639 119.950 -0.157 0.000 2.678 138 F HA 0.556 5.062 4.527 -0.034 0.000 0.308 138 F C -1.938 173.790 175.800 -0.119 0.000 1.118 138 F CA -1.620 56.336 58.000 -0.073 0.000 0.959 138 F CB 0.584 39.672 39.000 0.145 0.000 1.305 138 F HN 0.352 nan 8.300 nan 0.000 0.443 139 W N 1.075 122.465 121.300 0.149 0.000 2.283 139 W HA 0.616 5.253 4.660 -0.039 0.000 0.341 139 W C -0.536 176.138 176.519 0.258 0.000 1.206 139 W CA -0.570 56.821 57.345 0.077 0.000 1.294 139 W CB 1.469 30.960 29.460 0.053 0.000 1.154 139 W HN 0.825 nan 8.180 nan 0.000 0.613 140 C N 4.701 124.251 119.300 0.417 0.000 2.446 140 C HA 0.758 5.197 4.460 -0.035 0.000 0.329 140 C C -1.497 173.696 174.990 0.339 0.000 1.166 140 C CA -0.740 58.530 59.018 0.419 0.000 1.341 140 C CB -0.512 27.431 27.740 0.339 0.000 1.970 140 C HN 0.563 nan 8.230 nan 0.000 0.452 141 L N 5.899 127.301 121.223 0.297 0.000 2.438 141 L HA 0.669 4.987 4.340 -0.035 0.000 0.270 141 L C -1.105 175.797 176.870 0.055 0.000 0.972 141 L CA 0.351 55.292 54.840 0.168 0.000 0.831 141 L CB 1.665 43.783 42.059 0.099 0.000 1.273 141 L HN 0.734 nan 8.230 nan 0.000 0.405 142 D N 6.713 127.171 120.400 0.097 0.000 2.453 142 D HA 0.425 5.044 4.640 -0.035 0.000 0.238 142 D C -2.053 174.250 176.300 0.005 0.000 1.088 142 D CA -1.973 52.025 54.000 -0.004 0.000 0.854 142 D CB 2.310 43.240 40.800 0.217 0.000 1.076 142 D HN 0.365 nan 8.370 nan 0.000 0.533 143 P HA 0.008 nan 4.420 nan 0.000 0.217 143 P C 0.453 177.732 177.300 -0.035 0.000 1.151 143 P CA 0.656 63.728 63.100 -0.047 0.000 0.828 143 P CB 0.893 32.536 31.700 -0.096 0.000 0.788 144 I N 0.388 120.912 120.570 -0.076 0.000 2.448 144 I HA 0.243 4.391 4.170 -0.035 0.000 0.281 144 I C -0.492 175.649 176.117 0.040 0.000 1.027 144 I CA -0.879 60.396 61.300 -0.042 0.000 1.111 144 I CB 1.569 39.383 38.000 -0.311 0.000 1.236 144 I HN -0.229 nan 8.210 nan 0.000 0.452 145 D N 5.399 125.880 120.400 0.135 0.000 2.295 145 D HA 0.455 5.074 4.640 -0.035 0.000 0.248 145 D C 0.816 177.234 176.300 0.197 0.000 1.154 145 D CA 0.597 54.693 54.000 0.158 0.000 0.857 145 D CB 1.117 42.010 40.800 0.156 0.000 1.117 145 D HN 0.807 nan 8.370 nan 0.000 0.468 146 G N 2.850 111.761 108.800 0.184 0.000 2.270 146 G HA2 -0.252 3.687 3.960 -0.035 0.000 0.224 146 G HA3 -0.252 3.687 3.960 -0.035 0.000 0.224 146 G C 1.062 176.101 174.900 0.232 0.000 1.079 146 G CA 0.254 45.491 45.100 0.228 0.000 0.807 146 G HN 0.542 nan 8.290 nan 0.000 0.492 147 T N -0.013 114.638 114.554 0.162 0.000 2.803 147 T HA -0.104 4.225 4.350 -0.035 0.000 0.269 147 T C 2.435 177.259 174.700 0.207 0.000 1.052 147 T CA 1.763 63.949 62.100 0.144 0.000 1.136 147 T CB -0.104 68.811 68.868 0.077 0.000 0.864 147 T HN 0.614 nan 8.240 nan 0.000 0.467 148 K N 0.534 121.050 120.400 0.194 0.000 2.057 148 K HA -0.005 4.294 4.320 -0.035 0.000 0.206 148 K C 2.697 179.384 176.600 0.144 0.000 1.050 148 K CA 1.152 57.532 56.287 0.155 0.000 0.935 148 K CB -0.506 32.079 32.500 0.142 0.000 0.715 148 K HN 0.371 nan 8.250 nan 0.000 0.439 149 G N 1.140 110.052 108.800 0.186 0.000 2.446 149 G HA2 -0.291 3.648 3.960 -0.035 0.000 0.217 149 G HA3 -0.291 3.648 3.960 -0.035 0.000 0.217 149 G C 1.344 176.375 174.900 0.218 0.000 1.168 149 G CA 0.615 45.833 45.100 0.197 0.000 0.771 149 G HN 0.235 nan 8.290 nan 0.000 0.551 150 F N 1.250 121.231 119.950 0.051 0.000 2.091 150 F HA -0.077 4.428 4.527 -0.036 0.000 0.299 150 F C 2.361 178.107 175.800 -0.089 0.000 1.103 150 F CA 1.442 59.352 58.000 -0.148 0.000 1.228 150 F CB -0.251 38.525 39.000 -0.372 0.000 0.984 150 F HN 0.058 nan 8.300 nan 0.000 0.477 151 L N -0.374 120.840 121.223 -0.016 0.000 2.376 151 L HA -0.048 4.270 4.340 -0.035 0.000 0.219 151 L C 2.147 178.966 176.870 -0.085 0.000 1.133 151 L CA 0.660 55.438 54.840 -0.104 0.000 0.816 151 L CB -0.418 41.651 42.059 0.016 0.000 0.933 151 L HN 0.019 nan 8.230 nan 0.000 0.449 152 R N -0.061 120.421 120.500 -0.030 0.000 2.310 152 R HA 0.108 4.427 4.340 -0.035 0.000 0.202 152 R C 1.160 177.444 176.300 -0.028 0.000 0.933 152 R CA 0.559 56.648 56.100 -0.018 0.000 1.054 152 R CB 0.215 30.526 30.300 0.018 0.000 0.985 152 R HN 0.372 nan 8.270 nan 0.000 0.489 153 G N 1.537 110.297 108.800 -0.067 0.000 2.160 153 G HA2 -0.296 3.643 3.960 -0.035 0.000 0.251 153 G HA3 -0.296 3.643 3.960 -0.035 0.000 0.251 153 G C -0.073 174.863 174.900 0.059 0.000 1.008 153 G CA 0.592 45.664 45.100 -0.047 0.000 0.724 153 G HN 0.416 nan 8.290 nan 0.000 0.514 154 E N -0.941 119.330 120.200 0.118 0.000 2.808 154 E HA 0.475 4.804 4.350 -0.035 0.000 0.213 154 E C 0.140 176.919 176.600 0.298 0.000 0.784 154 E CA -0.997 55.507 56.400 0.173 0.000 1.154 154 E CB 0.283 30.061 29.700 0.130 0.000 1.693 154 E HN 0.151 nan 8.360 nan 0.000 0.422 155 Q N 0.614 120.573 119.800 0.264 0.000 2.373 155 Q HA 0.309 4.628 4.340 -0.035 0.000 0.255 155 Q C -0.634 175.597 176.000 0.386 0.000 0.980 155 Q CA 0.333 56.296 55.803 0.266 0.000 0.882 155 Q CB 0.420 29.257 28.738 0.165 0.000 1.249 155 Q HN 0.378 nan 8.270 nan 0.000 0.438 156 F N -1.746 118.304 119.950 0.168 0.000 2.779 156 F HA 0.857 5.364 4.527 -0.033 0.000 0.316 156 F C -1.727 174.148 175.800 0.124 0.000 1.164 156 F CA -1.452 56.639 58.000 0.152 0.000 0.924 156 F CB 0.968 40.092 39.000 0.206 0.000 1.348 156 F HN 0.487 nan 8.300 nan 0.000 0.467 157 A N 0.688 123.563 122.820 0.092 0.000 2.539 157 A HA 0.772 5.071 4.320 -0.035 0.000 0.296 157 A C -2.030 175.633 177.584 0.131 0.000 1.073 157 A CA -0.896 51.138 52.037 -0.005 0.000 0.700 157 A CB 1.732 20.742 19.000 0.017 0.000 1.296 157 A HN 0.966 nan 8.150 nan 0.000 0.405 158 V N 0.657 120.636 119.914 0.107 0.000 2.347 158 V HA 0.419 4.518 4.120 -0.035 0.000 0.280 158 V C -0.579 175.591 176.094 0.126 0.000 1.021 158 V CA -0.375 62.004 62.300 0.131 0.000 0.847 158 V CB 0.565 32.472 31.823 0.141 0.000 0.990 158 V HN 0.911 nan 8.190 nan 0.000 0.444 159 C N 6.617 125.993 119.300 0.127 0.000 2.364 159 C HA 0.754 5.193 4.460 -0.035 0.000 0.324 159 C C -0.388 174.692 174.990 0.150 0.000 1.234 159 C CA -0.707 58.394 59.018 0.139 0.000 1.417 159 C CB 0.809 28.639 27.740 0.150 0.000 2.101 159 C HN 0.753 nan 8.230 nan 0.000 0.466 160 L N 3.519 124.834 121.223 0.154 0.000 2.408 160 L HA 0.959 5.278 4.340 -0.035 0.000 0.268 160 L C -0.306 176.671 176.870 0.177 0.000 0.986 160 L CA -0.056 54.899 54.840 0.192 0.000 0.820 160 L CB 1.608 43.787 42.059 0.200 0.000 1.303 160 L HN 0.864 nan 8.230 nan 0.000 0.411 161 A N 3.925 126.855 122.820 0.182 0.000 2.566 161 A HA 0.833 5.132 4.320 -0.035 0.000 0.292 161 A C -2.132 175.418 177.584 -0.058 0.000 1.112 161 A CA -0.549 51.507 52.037 0.031 0.000 0.707 161 A CB 1.655 20.608 19.000 -0.077 0.000 1.302 161 A HN 0.738 nan 8.150 nan 0.000 0.409 162 L N 1.253 122.279 121.223 -0.328 0.000 2.356 162 L HA 0.740 5.059 4.340 -0.035 0.000 0.277 162 L C -1.244 175.280 176.870 -0.578 0.000 0.996 162 L CA -0.217 54.214 54.840 -0.681 0.000 0.822 162 L CB 1.075 42.528 42.059 -1.010 0.000 1.256 162 L HN 0.594 nan 8.230 nan 0.000 0.413 163 I N 5.232 125.370 120.570 -0.720 0.000 2.441 163 I HA 0.562 4.711 4.170 -0.035 0.000 0.295 163 I C -0.912 174.863 176.117 -0.570 0.000 0.994 163 I CA -0.825 60.069 61.300 -0.677 0.000 1.144 163 I CB 1.998 39.430 38.000 -0.947 0.000 1.314 163 I HN 0.256 nan 8.210 nan 0.000 0.445 164 V N 4.657 124.368 119.914 -0.337 0.000 2.525 164 V HA 0.272 4.370 4.120 -0.035 0.000 0.299 164 V C -0.596 175.435 176.094 -0.105 0.000 1.034 164 V CA -0.644 61.532 62.300 -0.207 0.000 0.863 164 V CB 1.546 33.250 31.823 -0.199 0.000 0.999 164 V HN 0.829 nan 8.190 nan 0.000 0.423 165 D N 4.189 124.574 120.400 -0.025 0.000 2.708 165 D HA -0.191 4.428 4.640 -0.035 0.000 0.236 165 D C 1.323 177.638 176.300 0.024 0.000 1.146 165 D CA 1.835 55.845 54.000 0.017 0.000 0.662 165 D CB -1.021 39.775 40.800 -0.008 0.000 1.059 165 D HN 1.499 nan 8.370 nan 0.000 0.428 166 G N -2.357 106.478 108.800 0.059 0.000 2.179 166 G HA2 -0.286 3.653 3.960 -0.035 0.000 0.260 166 G HA3 -0.286 3.653 3.960 -0.035 0.000 0.260 166 G C 0.307 175.245 174.900 0.063 0.000 0.977 166 G CA 0.338 45.494 45.100 0.094 0.000 0.641 166 G HN 0.643 nan 8.290 nan 0.000 0.533 167 V N 0.986 120.883 119.914 -0.028 0.000 2.495 167 V HA 0.557 4.656 4.120 -0.035 0.000 0.298 167 V C 0.686 176.676 176.094 -0.173 0.000 1.031 167 V CA -0.869 61.392 62.300 -0.064 0.000 0.871 167 V CB 2.051 33.825 31.823 -0.082 0.000 0.988 167 V HN 0.284 nan 8.190 nan 0.000 0.432 168 V N 5.374 125.148 119.914 -0.234 0.000 2.446 168 V HA 0.108 4.207 4.120 -0.035 0.000 0.276 168 V C 0.965 176.906 176.094 -0.255 0.000 1.030 168 V CA 0.056 62.156 62.300 -0.334 0.000 1.033 168 V CB 0.866 32.403 31.823 -0.477 0.000 0.993 168 V HN 0.917 nan 8.190 nan 0.000 0.477 169 Q N 3.624 123.267 119.800 -0.262 0.000 2.391 169 Q HA 0.362 4.681 4.340 -0.035 0.000 0.211 169 Q C 0.077 175.966 176.000 -0.185 0.000 0.908 169 Q CA 0.431 56.108 55.803 -0.211 0.000 0.920 169 Q CB 1.149 29.750 28.738 -0.229 0.000 1.056 169 Q HN 0.724 nan 8.270 nan 0.000 0.523 170 L N -0.763 120.334 121.223 -0.211 0.000 2.513 170 L HA 0.708 5.027 4.340 -0.035 0.000 0.261 170 L C -1.508 175.289 176.870 -0.121 0.000 0.945 170 L CA -0.574 54.173 54.840 -0.155 0.000 0.848 170 L CB 2.170 44.116 42.059 -0.188 0.000 1.334 170 L HN 0.042 nan 8.230 nan 0.000 0.407 171 G N 2.025 110.791 108.800 -0.056 0.000 2.667 171 G HA2 0.615 4.554 3.960 -0.035 0.000 0.298 171 G HA3 0.615 4.554 3.960 -0.035 0.000 0.298 171 G C -2.114 172.813 174.900 0.046 0.000 1.377 171 G CA -0.514 44.577 45.100 -0.014 0.000 0.964 171 G HN 0.737 nan 8.290 nan 0.000 0.493 172 C N 2.617 121.972 119.300 0.092 0.000 2.607 172 C HA 0.720 5.159 4.460 -0.035 0.000 0.350 172 C C -0.980 174.108 174.990 0.162 0.000 1.101 172 C CA -0.661 58.438 59.018 0.136 0.000 1.282 172 C CB -0.497 27.322 27.740 0.132 0.000 1.825 172 C HN 0.611 nan 8.230 nan 0.000 0.460 173 I N 5.468 126.165 120.570 0.213 0.000 2.439 173 I HA 0.483 4.632 4.170 -0.035 0.000 0.285 173 I C 0.760 177.041 176.117 0.272 0.000 1.021 173 I CA -0.156 61.267 61.300 0.205 0.000 1.091 173 I CB 1.791 39.880 38.000 0.149 0.000 1.242 173 I HN 0.821 nan 8.210 nan 0.000 0.439 174 G N 4.816 113.738 108.800 0.203 0.000 2.325 174 G HA2 0.428 4.367 3.960 -0.035 0.000 0.298 174 G HA3 0.428 4.367 3.960 -0.035 0.000 0.298 174 G C -0.609 174.356 174.900 0.109 0.000 1.134 174 G CA -0.185 45.029 45.100 0.190 0.000 0.876 174 G HN 0.704 nan 8.290 nan 0.000 0.452 175 C N 4.812 124.198 119.300 0.144 0.000 2.439 175 C HA 0.310 4.748 4.460 -0.035 0.000 0.298 175 C C -1.270 173.719 174.990 -0.003 0.000 1.094 175 C CA -1.116 57.917 59.018 0.026 0.000 1.609 175 C CB 1.190 29.029 27.740 0.166 0.000 1.723 175 C HN 0.612 nan 8.230 nan 0.000 0.423 176 P HA -0.023 nan 4.420 nan 0.000 0.223 176 P C 0.888 178.226 177.300 0.063 0.000 1.151 176 P CA 1.307 64.406 63.100 -0.001 0.000 0.787 176 P CB 0.185 31.925 31.700 0.066 0.000 0.788 177 N N -1.340 117.364 118.700 0.006 0.000 2.203 177 N HA 0.095 4.814 4.740 -0.035 0.000 0.207 177 N C -0.136 175.484 175.510 0.183 0.000 1.130 177 N CA -0.207 52.926 53.050 0.138 0.000 0.861 177 N CB -0.119 38.482 38.487 0.191 0.000 1.005 177 N HN 0.088 nan 8.380 nan 0.000 0.507 178 L N 1.715 123.067 121.223 0.216 0.000 2.369 178 L HA 0.251 4.569 4.340 -0.035 0.000 0.279 178 L C -0.637 176.480 176.870 0.411 0.000 1.108 178 L CA -0.136 54.886 54.840 0.303 0.000 0.852 178 L CB 0.558 42.798 42.059 0.301 0.000 1.169 178 L HN -0.215 nan 8.230 nan 0.000 0.452 179 V N 7.379 127.502 119.914 0.348 0.000 2.334 179 V HA 0.188 4.287 4.120 -0.035 0.000 0.281 179 V C 1.164 177.413 176.094 0.259 0.000 1.016 179 V CA -0.459 62.027 62.300 0.309 0.000 0.832 179 V CB 1.373 33.327 31.823 0.217 0.000 0.999 179 V HN 0.785 nan 8.190 nan 0.000 0.439 180 L N 3.172 124.520 121.223 0.208 0.000 2.275 180 L HA -0.089 4.230 4.340 -0.035 0.000 0.215 180 L C 2.506 179.441 176.870 0.108 0.000 1.119 180 L CA 1.394 56.330 54.840 0.159 0.000 0.790 180 L CB -0.269 41.806 42.059 0.025 0.000 0.919 180 L HN 0.877 nan 8.230 nan 0.000 0.443 181 S N -1.630 114.096 115.700 0.044 0.000 2.474 181 S HA -0.118 4.331 4.470 -0.035 0.000 0.235 181 S C 1.933 176.512 174.600 -0.035 0.000 0.997 181 S CA 1.111 59.315 58.200 0.006 0.000 0.949 181 S CB -0.268 62.931 63.200 -0.003 0.000 0.766 181 S HN 0.322 nan 8.310 nan 0.000 0.517 182 S N 0.316 115.961 115.700 -0.092 0.000 2.481 182 S HA 0.118 4.567 4.470 -0.035 0.000 0.231 182 S C 0.100 174.401 174.600 -0.497 0.000 0.996 182 S CA 0.493 58.498 58.200 -0.326 0.000 0.942 182 S CB -0.322 62.571 63.200 -0.513 0.000 0.768 182 S HN 0.749 nan 8.310 nan 0.000 0.520 183 Y N 0.214 120.512 120.300 -0.004 0.000 2.716 183 Y HA 0.448 4.976 4.550 -0.036 0.000 0.260 183 Y C 1.488 177.374 175.900 -0.024 0.000 1.141 183 Y CA -0.248 57.840 58.100 -0.019 0.000 1.168 183 Y CB 0.379 38.817 38.460 -0.036 0.000 1.189 183 Y HN 0.208 nan 8.280 nan 0.000 0.549 184 G N 0.029 108.861 108.800 0.054 0.000 2.317 184 G HA2 -0.233 3.706 3.960 -0.035 0.000 0.227 184 G HA3 -0.233 3.706 3.960 -0.035 0.000 0.227 184 G C 0.616 175.532 174.900 0.027 0.000 1.042 184 G CA -0.107 45.012 45.100 0.033 0.000 0.623 184 G HN 0.639 nan 8.290 nan 0.000 0.509 185 A N 0.037 122.881 122.820 0.041 0.000 2.239 185 A HA 0.796 5.094 4.320 -0.035 0.000 0.303 185 A C 0.307 177.902 177.584 0.019 0.000 1.114 185 A CA 0.059 52.111 52.037 0.025 0.000 0.871 185 A CB 0.490 19.500 19.000 0.018 0.000 1.201 185 A HN 0.479 nan 8.150 nan 0.000 0.506 186 Q N 0.489 120.299 119.800 0.018 0.000 2.235 186 Q HA 0.274 4.592 4.340 -0.035 0.000 0.250 186 Q C -1.038 174.970 176.000 0.013 0.000 0.909 186 Q CA -0.541 55.269 55.803 0.011 0.000 0.910 186 Q CB 1.215 29.965 28.738 0.020 0.000 1.223 186 Q HN 0.668 nan 8.270 nan 0.000 0.432 187 D N 1.711 122.086 120.400 -0.042 0.000 2.312 187 D HA 0.290 4.909 4.640 -0.035 0.000 0.248 187 D C -0.326 175.978 176.300 0.006 0.000 1.086 187 D CA -0.138 53.819 54.000 -0.072 0.000 0.948 187 D CB 1.130 41.585 40.800 -0.575 0.000 1.162 187 D HN 0.299 nan 8.370 nan 0.000 0.446 188 L N 0.870 122.166 121.223 0.121 0.000 2.343 188 L HA 0.260 4.579 4.340 -0.035 0.000 0.275 188 L C 0.750 177.672 176.870 0.087 0.000 1.056 188 L CA -1.007 53.876 54.840 0.071 0.000 0.804 188 L CB 0.896 42.968 42.059 0.021 0.000 1.203 188 L HN 0.224 nan 8.230 nan 0.000 0.440 189 K N 1.130 121.552 120.400 0.036 0.000 2.473 189 K HA 0.168 4.467 4.320 -0.035 0.000 0.277 189 K C 0.784 177.357 176.600 -0.045 0.000 1.052 189 K CA 0.569 56.871 56.287 0.024 0.000 1.114 189 K CB -0.068 32.422 32.500 -0.016 0.000 0.869 189 K HN 0.905 nan 8.250 nan 0.000 0.481 190 G N 2.694 111.458 108.800 -0.061 0.000 2.195 190 G HA2 -0.342 3.597 3.960 -0.035 0.000 0.224 190 G HA3 -0.342 3.597 3.960 -0.035 0.000 0.224 190 G C 0.737 175.461 174.900 -0.293 0.000 0.990 190 G CA 0.463 45.464 45.100 -0.166 0.000 0.639 190 G HN 1.054 nan 8.290 nan 0.000 0.514 191 H N 0.749 119.623 119.070 -0.326 0.000 2.457 191 H HA 0.155 4.688 4.556 -0.039 0.000 0.297 191 H C 1.998 177.157 175.328 -0.281 0.000 1.092 191 H CA 1.957 57.702 56.048 -0.504 0.000 1.309 191 H CB -0.159 29.318 29.762 -0.475 0.000 1.382 191 H HN 0.481 nan 8.280 nan 0.000 0.535 192 E N 1.036 120.629 120.200 -1.013 0.000 2.204 192 E HA -0.139 4.190 4.350 -0.035 0.000 0.194 192 E C 2.347 178.817 176.600 -0.216 0.000 0.989 192 E CA 1.252 57.250 56.400 -0.670 0.000 0.824 192 E CB -0.133 29.248 29.700 -0.531 0.000 0.756 192 E HN 0.716 nan 8.360 nan 0.000 0.477 193 S N 0.731 116.351 115.700 -0.133 0.000 2.357 193 S HA -0.096 4.353 4.470 -0.035 0.000 0.221 193 S C 0.988 175.753 174.600 0.274 0.000 1.031 193 S CA 0.950 59.213 58.200 0.106 0.000 0.982 193 S CB -0.421 62.928 63.200 0.247 0.000 0.853 193 S HN 0.465 nan 8.310 nan 0.000 0.458 194 F N -0.435 119.435 119.950 -0.134 0.000 2.481 194 F HA 0.718 5.225 4.527 -0.033 0.000 0.386 194 F C 0.557 176.299 175.800 -0.096 0.000 1.454 194 F CA -1.180 56.772 58.000 -0.080 0.000 1.092 194 F CB -0.091 38.874 39.000 -0.057 0.000 1.346 194 F HN 0.512 nan 8.300 nan 0.000 0.511 195 G N 0.935 109.626 108.800 -0.182 0.000 2.512 195 G HA2 -0.218 3.721 3.960 -0.035 0.000 0.254 195 G HA3 -0.218 3.721 3.960 -0.035 0.000 0.254 195 G C -1.181 173.439 174.900 -0.467 0.000 1.199 195 G CA 0.090 45.084 45.100 -0.177 0.000 0.941 195 G HN 0.511 nan 8.290 nan 0.000 0.569 196 Y N -0.643 119.652 120.300 -0.009 0.000 2.536 196 Y HA 0.752 5.280 4.550 -0.037 0.000 0.347 196 Y C 0.622 176.526 175.900 0.006 0.000 1.000 196 Y CA -0.824 57.242 58.100 -0.056 0.000 1.051 196 Y CB 1.867 40.362 38.460 0.058 0.000 1.259 196 Y HN 0.570 nan 8.280 nan 0.000 0.468 197 I N 2.692 123.316 120.570 0.091 0.000 2.433 197 I HA 0.367 4.515 4.170 -0.035 0.000 0.292 197 I C -1.309 174.930 176.117 0.204 0.000 1.001 197 I CA -0.575 60.864 61.300 0.232 0.000 1.119 197 I CB 1.157 39.315 38.000 0.263 0.000 1.289 197 I HN 0.338 nan 8.210 nan 0.000 0.438 198 F N 5.259 125.410 119.950 0.336 0.000 2.480 198 F HA 0.709 5.223 4.527 -0.021 0.000 0.329 198 F C 0.295 176.229 175.800 0.225 0.000 1.091 198 F CA -0.630 57.558 58.000 0.314 0.000 0.972 198 F CB 1.555 40.653 39.000 0.163 0.000 1.150 198 F HN 0.403 nan 8.300 nan 0.000 0.467 199 R N 1.458 122.157 120.500 0.332 0.000 2.710 199 R HA 0.979 5.298 4.340 -0.035 0.000 0.270 199 R C -2.164 174.209 176.300 0.122 0.000 1.021 199 R CA -1.275 54.904 56.100 0.131 0.000 0.889 199 R CB 1.988 32.242 30.300 -0.077 0.000 1.243 199 R HN 0.816 nan 8.270 nan 0.000 0.464 200 A N 1.229 124.082 122.820 0.055 0.000 2.594 200 A HA 0.605 4.903 4.320 -0.035 0.000 0.296 200 A C -1.627 175.960 177.584 0.004 0.000 1.061 200 A CA -0.709 51.368 52.037 0.065 0.000 0.689 200 A CB 2.241 21.276 19.000 0.058 0.000 1.280 200 A HN 0.381 nan 8.150 nan 0.000 0.406 201 V N 1.757 121.679 119.914 0.013 0.000 2.540 201 V HA 0.499 4.598 4.120 -0.035 0.000 0.302 201 V C 0.570 176.666 176.094 0.004 0.000 1.035 201 V CA -0.747 61.538 62.300 -0.024 0.000 0.873 201 V CB 1.698 33.492 31.823 -0.047 0.000 0.992 201 V HN 0.989 nan 8.190 nan 0.000 0.428 202 R N 2.671 123.159 120.500 -0.020 0.000 2.504 202 R HA 0.307 4.626 4.340 -0.035 0.000 0.291 202 R C 1.299 177.617 176.300 0.029 0.000 0.974 202 R CA 1.494 57.602 56.100 0.012 0.000 1.077 202 R CB -0.040 30.234 30.300 -0.044 0.000 0.926 202 R HN 1.231 nan 8.270 nan 0.000 0.407 203 G N 3.327 112.171 108.800 0.074 0.000 2.184 203 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.264 203 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.264 203 G C 0.401 175.335 174.900 0.056 0.000 0.975 203 G CA 0.394 45.530 45.100 0.061 0.000 0.642 203 G HN 0.585 nan 8.290 nan 0.000 0.536 204 L N 0.107 121.371 121.223 0.069 0.000 2.858 204 L HA 0.527 4.846 4.340 -0.035 0.000 0.251 204 L C 1.345 178.334 176.870 0.198 0.000 1.149 204 L CA 0.342 55.243 54.840 0.101 0.000 0.955 204 L CB 0.341 42.439 42.059 0.065 0.000 1.289 204 L HN 1.132 nan 8.230 nan 0.000 0.542 205 G N 0.841 109.723 108.800 0.136 0.000 2.662 205 G HA2 0.090 4.029 3.960 -0.035 0.000 0.686 205 G HA3 0.090 4.029 3.960 -0.035 0.000 0.686 205 G C -0.795 174.151 174.900 0.077 0.000 1.271 205 G CA -0.445 44.699 45.100 0.072 0.000 0.816 205 G HN 0.292 nan 8.290 nan 0.000 0.608 206 A N 0.043 122.753 122.820 -0.183 0.000 2.337 206 A HA 1.003 5.301 4.320 -0.035 0.000 0.329 206 A C -0.696 176.700 177.584 -0.313 0.000 1.146 206 A CA -0.404 51.589 52.037 -0.074 0.000 0.800 206 A CB 0.951 19.917 19.000 -0.056 0.000 1.220 206 A HN 1.473 nan 8.150 nan 0.000 0.472 207 F N 0.086 120.135 119.950 0.165 0.000 2.643 207 F HA 0.672 5.185 4.527 -0.025 0.000 0.314 207 F C -0.468 175.601 175.800 0.448 0.000 1.096 207 F CA -0.468 57.712 58.000 0.299 0.000 0.953 207 F CB 1.957 41.121 39.000 0.273 0.000 1.345 207 F HN 0.716 nan 8.300 nan 0.000 0.468 208 Y N -0.634 119.900 120.300 0.390 0.000 2.615 208 Y HA 0.844 5.383 4.550 -0.018 0.000 0.341 208 Y C -1.146 174.729 175.900 -0.043 0.000 1.089 208 Y CA -2.284 55.842 58.100 0.044 0.000 1.049 208 Y CB 1.585 39.588 38.460 -0.761 0.000 1.296 208 Y HN 0.595 nan 8.280 nan 0.000 0.470 209 S N 1.441 116.841 115.700 -0.499 0.000 2.537 209 S HA 0.648 5.096 4.470 -0.035 0.000 0.271 209 S C -3.296 171.002 174.600 -0.504 0.000 1.148 209 S CA -1.414 56.310 58.200 -0.793 0.000 0.868 209 S CB 1.608 63.905 63.200 -1.504 0.000 1.115 209 S HN 0.519 nan 8.310 nan 0.000 0.461 210 P HA 0.145 nan 4.420 nan 0.000 0.264 210 P C 0.343 177.279 177.300 -0.606 0.000 1.183 210 P CA 0.166 62.900 63.100 -0.609 0.000 0.763 210 P CB 0.410 31.794 31.700 -0.526 0.000 0.807 211 S N 1.803 117.083 115.700 -0.700 0.000 2.383 211 S HA -0.179 4.270 4.470 -0.035 0.000 0.229 211 S C 1.866 175.868 174.600 -0.996 0.000 1.030 211 S CA 1.921 59.635 58.200 -0.809 0.000 1.002 211 S CB -0.876 61.688 63.200 -1.060 0.000 0.829 211 S HN 0.696 nan 8.310 nan 0.000 0.467 212 S N 1.152 116.181 115.700 -1.117 0.000 2.447 212 S HA -0.123 4.326 4.470 -0.035 0.000 0.233 212 S C 1.458 175.891 174.600 -0.277 0.000 1.006 212 S CA 1.122 58.924 58.200 -0.664 0.000 0.957 212 S CB -0.218 62.772 63.200 -0.351 0.000 0.773 212 S HN 0.513 nan 8.310 nan 0.000 0.507 213 D N 1.897 122.088 120.400 -0.349 0.000 2.458 213 D HA 0.221 4.840 4.640 -0.035 0.000 0.252 213 D C 1.323 177.442 176.300 -0.302 0.000 1.221 213 D CA 1.521 55.347 54.000 -0.290 0.000 0.985 213 D CB -0.328 40.253 40.800 -0.365 0.000 1.050 213 D HN 0.579 nan 8.370 nan 0.000 0.411 214 A N -0.191 122.326 122.820 -0.506 0.000 2.826 214 A HA -0.210 4.089 4.320 -0.035 0.000 0.274 214 A C 1.110 178.557 177.584 -0.230 0.000 1.443 214 A CA 1.717 53.471 52.037 -0.473 0.000 0.833 214 A CB -1.726 17.235 19.000 -0.066 0.000 1.023 214 A HN 0.525 nan 8.150 nan 0.000 0.600 215 E N -1.221 118.735 120.200 -0.406 0.000 2.444 215 E HA 0.134 4.463 4.350 -0.035 0.000 0.203 215 E C 0.680 177.145 176.600 -0.225 0.000 0.847 215 E CA 0.678 57.001 56.400 -0.129 0.000 1.142 215 E CB -0.015 29.643 29.700 -0.070 0.000 1.125 215 E HN 0.545 nan 8.360 nan 0.000 0.521 216 S N 0.800 116.264 115.700 -0.394 0.000 2.439 216 S HA 0.247 4.696 4.470 -0.035 0.000 0.282 216 S C -1.194 173.081 174.600 -0.543 0.000 1.170 216 S CA -0.451 57.566 58.200 -0.306 0.000 1.054 216 S CB -0.045 63.025 63.200 -0.217 0.000 0.956 216 S HN 0.061 nan 8.310 nan 0.000 0.490 217 W N 3.010 124.272 121.300 -0.063 0.000 2.529 217 W HA 0.393 5.038 4.660 -0.025 0.000 0.321 217 W C 0.077 176.686 176.519 0.150 0.000 1.047 217 W CA -0.667 56.675 57.345 -0.005 0.000 1.216 217 W CB 1.636 31.028 29.460 -0.113 0.000 1.357 217 W HN 0.351 nan 8.180 nan 0.000 0.489 218 T N 3.577 118.345 114.554 0.358 0.000 2.771 218 T HA 0.242 4.571 4.350 -0.035 0.000 0.281 218 T C -0.179 174.790 174.700 0.449 0.000 0.982 218 T CA -0.845 61.450 62.100 0.325 0.000 0.978 218 T CB 0.941 69.869 68.868 0.100 0.000 0.930 218 T HN 0.210 nan 8.240 nan 0.000 0.447 219 K N 3.528 124.072 120.400 0.240 0.000 2.295 219 K HA 0.477 4.776 4.320 -0.035 0.000 0.270 219 K C -0.030 176.520 176.600 -0.082 0.000 1.011 219 K CA -0.470 55.652 56.287 -0.275 0.000 0.953 219 K CB 0.363 32.673 32.500 -0.318 0.000 0.956 219 K HN 0.665 nan 8.250 nan 0.000 0.477 220 I N -0.243 120.227 120.570 -0.167 0.000 2.892 220 I HA 0.565 4.714 4.170 -0.035 0.000 0.306 220 I C -1.224 174.865 176.117 -0.048 0.000 1.078 220 I CA -0.972 60.284 61.300 -0.073 0.000 1.032 220 I CB 2.085 40.033 38.000 -0.086 0.000 1.229 220 I HN 0.743 nan 8.210 nan 0.000 0.435 221 H N 2.459 121.446 119.070 -0.137 0.000 3.046 221 H HA 0.542 5.076 4.556 -0.037 0.000 0.363 221 H C -0.930 174.298 175.328 -0.166 0.000 1.203 221 H CA -0.532 55.434 56.048 -0.137 0.000 1.169 221 H CB 2.057 31.756 29.762 -0.105 0.000 1.851 221 H HN 0.741 nan 8.280 nan 0.000 0.546 222 V N 1.794 121.474 119.914 -0.390 0.000 3.139 222 V HA 0.256 4.355 4.120 -0.035 0.000 0.307 222 V C 0.488 176.410 176.094 -0.286 0.000 1.095 222 V CA -0.240 61.865 62.300 -0.325 0.000 1.160 222 V CB 0.452 32.034 31.823 -0.402 0.000 1.003 222 V HN 0.909 nan 8.190 nan 0.000 0.489 223 R N 1.835 122.162 120.500 -0.288 0.000 2.573 223 R HA 0.520 4.839 4.340 -0.035 0.000 0.272 223 R C -0.728 175.340 176.300 -0.387 0.000 1.009 223 R CA -0.690 55.261 56.100 -0.248 0.000 1.059 223 R CB 0.865 31.101 30.300 -0.107 0.000 1.112 223 R HN 0.878 nan 8.270 nan 0.000 0.517 224 H N 2.615 121.706 119.070 0.034 0.000 2.791 224 H HA 0.289 4.824 4.556 -0.035 0.000 0.272 224 H C -0.494 174.844 175.328 0.016 0.000 1.188 224 H CA -0.533 55.531 56.048 0.028 0.000 1.436 224 H CB 0.735 30.518 29.762 0.035 0.000 1.467 224 H HN 0.387 nan 8.280 nan 0.000 0.500 225 L N 1.313 122.595 121.223 0.098 0.000 2.399 225 L HA 0.313 4.632 4.340 -0.035 0.000 0.266 225 L C 1.449 178.358 176.870 0.065 0.000 1.114 225 L CA -0.164 54.714 54.840 0.063 0.000 0.804 225 L CB 0.811 42.890 42.059 0.033 0.000 1.146 225 L HN 0.584 nan 8.230 nan 0.000 0.451 226 K N 0.553 120.979 120.400 0.044 0.000 2.387 226 K HA 0.145 4.444 4.320 -0.035 0.000 0.197 226 K C 0.729 177.344 176.600 0.024 0.000 1.127 226 K CA 0.754 57.062 56.287 0.034 0.000 0.950 226 K CB -0.704 nan 32.500 nan 0.000 1.017 226 K HN 0.796 nan 8.250 nan 0.000 0.519 227 D N 1.794 122.207 120.400 0.020 0.000 2.470 227 D HA 0.275 4.894 4.640 -0.035 0.000 0.226 227 D C 1.285 177.593 176.300 0.013 0.000 1.196 227 D CA 0.321 54.329 54.000 0.014 0.000 0.979 227 D CB -0.438 nan 40.800 nan 0.000 1.059 227 D HN 0.512 nan 8.370 nan 0.000 0.515 228 T N -0.934 113.628 114.554 0.012 0.000 2.802 228 T HA -0.314 4.014 4.350 -0.035 0.000 0.269 228 T C 1.890 176.593 174.700 0.005 0.000 1.062 228 T CA 1.922 64.028 62.100 0.009 0.000 1.133 228 T CB -0.498 68.373 68.868 0.006 0.000 0.852 228 T HN 0.640 nan 8.240 nan 0.000 0.485 229 K N 0.460 120.863 120.400 0.005 0.000 2.360 229 K HA -0.055 4.244 4.320 -0.035 0.000 0.201 229 K C 1.044 177.647 176.600 0.005 0.000 1.046 229 K CA 1.432 57.722 56.287 0.004 0.000 0.945 229 K CB -0.073 32.429 32.500 0.004 0.000 0.750 229 K HN 0.286 nan 8.250 nan 0.000 0.464 230 D N 0.454 120.858 120.400 0.007 0.000 2.349 230 D HA 0.137 4.756 4.640 -0.035 0.000 0.214 230 D C 0.351 176.654 176.300 0.006 0.000 1.063 230 D CA 0.296 54.300 54.000 0.007 0.000 0.847 230 D CB 0.149 40.955 40.800 0.009 0.000 0.933 230 D HN 0.233 nan 8.370 nan 0.000 0.513 231 M N 0.369 119.971 119.600 0.004 0.000 2.228 231 M HA 0.303 4.762 4.480 -0.035 0.000 0.326 231 M C 0.141 176.438 176.300 -0.004 0.000 1.122 231 M CA 0.030 55.330 55.300 -0.000 0.000 1.161 231 M CB 1.471 34.071 32.600 0.001 0.000 1.437 231 M HN -0.276 nan 8.290 nan 0.000 0.465 232 I N 0.868 121.432 120.570 -0.010 0.000 2.465 232 I HA 0.303 4.452 4.170 -0.035 0.000 0.291 232 I C 0.225 176.327 176.117 -0.026 0.000 1.014 232 I CA -0.758 60.533 61.300 -0.015 0.000 1.093 232 I CB 2.078 40.072 38.000 -0.010 0.000 1.267 232 I HN 0.682 nan 8.210 nan 0.000 0.431 233 T N 4.300 118.832 114.554 -0.037 0.000 2.918 233 T HA 0.718 5.047 4.350 -0.035 0.000 0.283 233 T C -0.461 174.197 174.700 -0.069 0.000 1.001 233 T CA -0.713 61.360 62.100 -0.044 0.000 1.041 233 T CB 1.393 70.229 68.868 -0.055 0.000 1.028 233 T HN 0.335 nan 8.240 nan 0.000 0.511 234 L N 1.441 122.647 121.223 -0.028 0.000 2.341 234 L HA 0.650 4.969 4.340 -0.035 0.000 0.278 234 L C 0.091 177.010 176.870 0.082 0.000 1.005 234 L CA -0.618 54.200 54.840 -0.037 0.000 0.818 234 L CB 1.782 43.792 42.059 -0.082 0.000 1.259 234 L HN 0.797 nan 8.230 nan 0.000 0.418 235 E N 0.778 120.992 120.200 0.023 0.000 2.408 235 E HA 0.477 4.806 4.350 -0.035 0.000 0.275 235 E C -0.489 176.233 176.600 0.204 0.000 0.935 235 E CA -0.954 55.547 56.400 0.167 0.000 0.775 235 E CB 2.043 31.860 29.700 0.196 0.000 1.277 235 E HN 0.657 nan 8.360 nan 0.000 0.455 236 G N 0.009 108.970 108.800 0.268 0.000 2.664 236 G HA2 0.154 4.093 3.960 -0.035 0.000 0.242 236 G HA3 0.154 4.093 3.960 -0.035 0.000 0.242 236 G C 0.666 175.702 174.900 0.226 0.000 1.225 236 G CA -0.369 44.870 45.100 0.231 0.000 0.849 236 G HN 0.269 nan 8.290 nan 0.000 0.581 237 V N 0.209 120.204 119.914 0.136 0.000 2.575 237 V HA 0.050 4.149 4.120 -0.035 0.000 0.242 237 V C 1.160 177.214 176.094 -0.067 0.000 1.045 237 V CA 0.915 63.237 62.300 0.038 0.000 1.065 237 V CB -0.267 31.575 31.823 0.032 0.000 0.717 237 V HN 0.509 nan 8.190 nan 0.000 0.467 238 E N 1.046 121.182 120.200 -0.108 0.000 2.351 238 E HA 0.049 4.378 4.350 -0.035 0.000 0.266 238 E C 0.806 177.287 176.600 -0.197 0.000 1.031 238 E CA 0.044 56.276 56.400 -0.280 0.000 0.911 238 E CB 0.971 30.212 29.700 -0.765 0.000 0.986 238 E HN 0.392 nan 8.360 nan 0.000 0.446 239 K N 1.515 121.824 120.400 -0.151 0.000 2.209 239 K HA -0.108 4.191 4.320 -0.035 0.000 0.204 239 K C 1.562 178.143 176.600 -0.033 0.000 1.048 239 K CA 1.216 57.458 56.287 -0.074 0.000 0.940 239 K CB 0.126 32.583 32.500 -0.073 0.000 0.729 239 K HN 0.471 nan 8.250 nan 0.000 0.451 240 G N -0.973 107.784 108.800 -0.072 0.000 3.042 240 G HA2 -0.058 3.881 3.960 -0.035 0.000 0.212 240 G HA3 -0.058 3.881 3.960 -0.035 0.000 0.212 240 G C 0.624 175.594 174.900 0.116 0.000 1.166 240 G CA -0.114 44.988 45.100 0.004 0.000 0.767 240 G HN 0.385 nan 8.290 nan 0.000 0.546 241 H N -0.358 118.700 119.070 -0.020 0.000 2.582 241 H HA 0.184 4.719 4.556 -0.036 0.000 0.269 241 H C 0.773 176.095 175.328 -0.010 0.000 0.962 241 H CA 0.469 56.498 56.048 -0.031 0.000 1.230 241 H CB 0.737 30.516 29.762 0.029 0.000 1.445 241 H HN 0.432 nan 8.280 nan 0.000 0.528 242 S N -0.248 115.540 115.700 0.146 0.000 2.550 242 S HA 0.179 4.628 4.470 -0.035 0.000 0.270 242 S C -0.448 174.206 174.600 0.091 0.000 1.145 242 S CA -1.061 57.203 58.200 0.105 0.000 0.852 242 S CB 2.127 65.405 63.200 0.129 0.000 1.119 242 S HN 0.050 nan 8.310 nan 0.000 0.465 243 S N 1.314 117.048 115.700 0.057 0.000 3.065 243 S HA 0.089 4.538 4.470 -0.035 0.000 0.311 243 S C 1.033 175.672 174.600 0.066 0.000 1.204 243 S CA -0.421 57.810 58.200 0.052 0.000 1.040 243 S CB -0.927 62.285 63.200 0.020 0.000 1.436 243 S HN 0.821 nan 8.310 nan 0.000 0.532 244 H N 3.771 122.855 119.070 0.024 0.000 2.421 244 H HA -0.068 4.467 4.556 -0.036 0.000 0.298 244 H C 0.881 176.226 175.328 0.028 0.000 1.087 244 H CA 1.738 57.809 56.048 0.038 0.000 1.330 244 H CB 0.331 30.119 29.762 0.045 0.000 1.388 244 H HN 0.662 nan 8.280 nan 0.000 0.526 245 D N 0.464 120.902 120.400 0.064 0.000 2.183 245 D HA -0.101 4.518 4.640 -0.035 0.000 0.203 245 D C 1.905 178.185 176.300 -0.032 0.000 0.969 245 D CA 0.713 54.725 54.000 0.019 0.000 0.842 245 D CB -0.016 40.808 40.800 0.040 0.000 0.957 245 D HN 0.600 nan 8.370 nan 0.000 0.484 246 E N 0.610 120.792 120.200 -0.031 0.000 2.152 246 E HA -0.112 4.217 4.350 -0.035 0.000 0.192 246 E C 2.101 178.655 176.600 -0.076 0.000 0.983 246 E CA 0.430 56.804 56.400 -0.044 0.000 0.818 246 E CB 0.041 29.723 29.700 -0.030 0.000 0.758 246 E HN 0.327 nan 8.360 nan 0.000 0.467 247 Q N 0.042 119.775 119.800 -0.112 0.000 2.124 247 Q HA -0.117 4.202 4.340 -0.035 0.000 0.202 247 Q C 2.119 178.015 176.000 -0.174 0.000 0.977 247 Q CA 1.670 57.382 55.803 -0.152 0.000 0.850 247 Q CB -0.022 28.602 28.738 -0.189 0.000 0.901 247 Q HN 0.185 nan 8.270 nan 0.000 0.429 248 T N 0.782 115.208 114.554 -0.214 0.000 2.821 248 T HA -0.130 4.199 4.350 -0.035 0.000 0.267 248 T C 1.918 176.572 174.700 -0.077 0.000 1.046 248 T CA 1.064 63.076 62.100 -0.147 0.000 1.139 248 T CB -0.292 68.504 68.868 -0.119 0.000 0.871 248 T HN 0.396 nan 8.240 nan 0.000 0.454 249 A N 1.504 124.285 122.820 -0.064 0.000 1.883 249 A HA -0.094 4.205 4.320 -0.035 0.000 0.217 249 A C 2.267 179.824 177.584 -0.046 0.000 1.186 249 A CA 1.443 53.454 52.037 -0.044 0.000 0.624 249 A CB -0.884 18.094 19.000 -0.036 0.000 0.822 249 A HN 0.535 nan 8.150 nan 0.000 0.444 250 I N -0.681 119.853 120.570 -0.060 0.000 2.163 250 I HA -0.320 3.829 4.170 -0.035 0.000 0.243 250 I C 2.533 178.618 176.117 -0.052 0.000 1.085 250 I CA 1.943 63.208 61.300 -0.059 0.000 1.347 250 I CB -0.370 37.586 38.000 -0.073 0.000 1.044 250 I HN 0.296 nan 8.210 nan 0.000 0.408 251 K N 0.842 121.207 120.400 -0.058 0.000 2.032 251 K HA -0.181 4.118 4.320 -0.035 0.000 0.209 251 K C 1.836 178.418 176.600 -0.029 0.000 1.048 251 K CA 1.954 58.215 56.287 -0.044 0.000 0.927 251 K CB -0.320 32.152 32.500 -0.047 0.000 0.712 251 K HN 0.397 nan 8.250 nan 0.000 0.441 252 N N 0.567 119.250 118.700 -0.027 0.000 2.043 252 N HA -0.180 4.538 4.740 -0.035 0.000 0.193 252 N C 1.583 177.083 175.510 -0.017 0.000 1.037 252 N CA 1.287 54.327 53.050 -0.017 0.000 0.851 252 N CB -0.014 38.464 38.487 -0.015 0.000 1.027 252 N HN 0.126 nan 8.380 nan 0.000 0.422 253 K N 0.109 120.496 120.400 -0.022 0.000 2.147 253 K HA -0.076 4.223 4.320 -0.035 0.000 0.205 253 K C 0.983 177.572 176.600 -0.019 0.000 1.049 253 K CA 0.807 57.083 56.287 -0.020 0.000 0.936 253 K CB 0.076 32.561 32.500 -0.024 0.000 0.722 253 K HN 0.079 nan 8.250 nan 0.000 0.446 254 L N 0.637 121.847 121.223 -0.022 0.000 2.607 254 L HA 0.096 4.415 4.340 -0.035 0.000 0.228 254 L C -0.364 176.498 176.870 -0.014 0.000 1.123 254 L CA 0.770 55.598 54.840 -0.019 0.000 0.890 254 L CB -1.017 41.026 42.059 -0.026 0.000 1.103 254 L HN 0.236 nan 8.230 nan 0.000 0.468 255 N N -0.439 118.254 118.700 -0.012 0.000 2.747 255 N HA -0.222 4.497 4.740 -0.035 0.000 0.249 255 N C -0.068 175.439 175.510 -0.006 0.000 1.107 255 N CA 0.179 53.225 53.050 -0.007 0.000 0.707 255 N CB -1.174 37.311 38.487 -0.004 0.000 1.054 255 N HN 0.230 nan 8.380 nan 0.000 0.555 256 I N 1.090 121.654 120.570 -0.010 0.000 2.316 256 I HA 0.076 4.225 4.170 -0.035 0.000 0.286 256 I C 1.511 177.624 176.117 -0.006 0.000 1.107 256 I CA -0.268 61.026 61.300 -0.009 0.000 1.219 256 I CB 0.722 38.712 38.000 -0.017 0.000 1.455 256 I HN 0.229 nan 8.210 nan 0.000 0.498 257 S N 4.096 119.798 115.700 0.003 0.000 2.377 257 S HA 0.024 4.472 4.470 -0.035 0.000 0.223 257 S C 0.985 175.597 174.600 0.020 0.000 1.030 257 S CA 0.319 58.526 58.200 0.012 0.000 0.970 257 S CB -0.087 63.122 63.200 0.015 0.000 0.830 257 S HN 0.473 nan 8.310 nan 0.000 0.473 258 K N 1.821 122.230 120.400 0.015 0.000 2.401 258 K HA 0.421 4.720 4.320 -0.035 0.000 0.278 258 K C -0.751 175.854 176.600 0.009 0.000 1.018 258 K CA 0.137 56.436 56.287 0.020 0.000 0.981 258 K CB 0.769 33.278 32.500 0.016 0.000 0.933 258 K HN 0.181 nan 8.250 nan 0.000 0.477 259 S N 2.423 118.135 115.700 0.020 0.000 2.575 259 S HA 0.458 4.906 4.470 -0.035 0.000 0.278 259 S C -1.000 173.572 174.600 -0.045 0.000 1.139 259 S CA -0.856 57.322 58.200 -0.036 0.000 0.954 259 S CB 0.959 64.198 63.200 0.065 0.000 1.054 259 S HN 0.350 nan 8.310 nan 0.000 0.483 260 L N 3.340 124.472 121.223 -0.151 0.000 2.362 260 L HA 0.599 4.918 4.340 -0.035 0.000 0.275 260 L C -1.168 175.548 176.870 -0.256 0.000 0.998 260 L CA -0.756 54.053 54.840 -0.051 0.000 0.820 260 L CB 1.530 43.622 42.059 0.056 0.000 1.270 260 L HN 0.690 nan 8.230 nan 0.000 0.415 261 H N 4.104 123.242 119.070 0.114 0.000 2.547 261 H HA 0.799 5.333 4.556 -0.035 0.000 0.342 261 H C -0.762 174.623 175.328 0.094 0.000 1.048 261 H CA -0.653 55.452 56.048 0.095 0.000 1.204 261 H CB 1.653 31.456 29.762 0.069 0.000 1.493 261 H HN 0.470 nan 8.280 nan 0.000 0.511 262 L N -0.914 120.407 121.223 0.163 0.000 2.710 262 L HA 0.615 4.934 4.340 -0.035 0.000 0.260 262 L C -1.460 175.467 176.870 0.094 0.000 0.993 262 L CA -1.288 53.630 54.840 0.130 0.000 0.877 262 L CB 2.200 44.326 42.059 0.111 0.000 1.461 262 L HN 0.319 nan 8.230 nan 0.000 0.413 263 D N 1.275 121.745 120.400 0.115 0.000 2.329 263 D HA 0.634 5.252 4.640 -0.035 0.000 0.246 263 D C -0.006 176.340 176.300 0.077 0.000 1.111 263 D CA 1.127 55.205 54.000 0.129 0.000 0.941 263 D CB 1.293 42.202 40.800 0.181 0.000 1.169 263 D HN 1.176 nan 8.370 nan 0.000 0.441 264 S N 0.461 116.201 115.700 0.066 0.000 4.030 264 S HA -0.220 4.229 4.470 -0.035 0.000 0.666 264 S C 0.341 174.886 174.600 -0.093 0.000 1.179 264 S CA -0.320 57.901 58.200 0.034 0.000 1.312 264 S CB -0.613 62.638 63.200 0.084 0.000 0.373 264 S HN 0.608 nan 8.310 nan 0.000 1.163 265 Q N 0.749 120.521 119.800 -0.047 0.000 2.541 265 Q HA 0.129 4.448 4.340 -0.035 0.000 0.215 265 Q C 2.482 178.398 176.000 -0.141 0.000 0.977 265 Q CA 0.773 56.544 55.803 -0.053 0.000 0.934 265 Q CB -0.546 28.297 28.738 0.175 0.000 0.988 265 Q HN 0.919 nan 8.270 nan 0.000 0.521 266 A N 1.634 124.353 122.820 -0.169 0.000 1.986 266 A HA -0.265 4.034 4.320 -0.035 0.000 0.220 266 A C 1.884 179.242 177.584 -0.377 0.000 1.171 266 A CA 1.448 53.331 52.037 -0.257 0.000 0.640 266 A CB -0.216 18.678 19.000 -0.177 0.000 0.811 266 A HN 0.250 nan 8.150 nan 0.000 0.451 267 K N -1.541 118.603 120.400 -0.427 0.000 2.063 267 K HA -0.184 4.114 4.320 -0.035 0.000 0.208 267 K C 1.815 178.089 176.600 -0.543 0.000 1.048 267 K CA 1.822 57.773 56.287 -0.560 0.000 0.928 267 K CB -0.408 31.616 32.500 -0.793 0.000 0.713 267 K HN 0.601 nan 8.250 nan 0.000 0.442 268 Y N 0.741 120.768 120.300 -0.455 0.000 2.224 268 Y HA -0.265 4.263 4.550 -0.036 0.000 0.289 268 Y C 2.616 178.264 175.900 -0.420 0.000 1.146 268 Y CA 0.476 58.346 58.100 -0.384 0.000 1.182 268 Y CB -0.894 37.386 38.460 -0.299 0.000 0.983 268 Y HN 0.128 nan 8.280 nan 0.000 0.524 269 C N -0.345 118.708 119.300 -0.412 0.000 2.429 269 C HA -0.168 4.271 4.460 -0.035 0.000 0.277 269 C C 2.799 177.382 174.990 -0.678 0.000 1.262 269 C CA 0.780 59.282 59.018 -0.860 0.000 1.733 269 C CB -1.435 25.374 27.740 -1.552 0.000 2.010 269 C HN 0.497 nan 8.230 nan 0.000 0.483 270 L N 0.133 121.035 121.223 -0.535 0.000 2.093 270 L HA -0.135 4.184 4.340 -0.035 0.000 0.208 270 L C 2.559 179.248 176.870 -0.302 0.000 1.085 270 L CA 0.880 55.467 54.840 -0.422 0.000 0.755 270 L CB -0.703 41.070 42.059 -0.476 0.000 0.904 270 L HN 0.314 nan 8.230 nan 0.000 0.435 271 L N 0.444 121.509 121.223 -0.264 0.000 2.017 271 L HA -0.161 4.157 4.340 -0.035 0.000 0.208 271 L C 2.638 179.395 176.870 -0.188 0.000 1.073 271 L CA 2.107 56.839 54.840 -0.181 0.000 0.745 271 L CB -0.716 41.276 42.059 -0.112 0.000 0.894 271 L HN 0.142 nan 8.230 nan 0.000 0.432 272 A N -0.946 121.751 122.820 -0.206 0.000 1.972 272 A HA -0.157 4.142 4.320 -0.035 0.000 0.219 272 A C 2.325 179.796 177.584 -0.188 0.000 1.169 272 A CA 1.753 53.673 52.037 -0.196 0.000 0.635 272 A CB -0.840 18.061 19.000 -0.165 0.000 0.810 272 A HN 0.507 nan 8.150 nan 0.000 0.446 273 L N -1.546 119.550 121.223 -0.213 0.000 2.395 273 L HA 0.108 4.427 4.340 -0.035 0.000 0.218 273 L C 1.487 178.251 176.870 -0.176 0.000 1.130 273 L CA 0.942 55.649 54.840 -0.222 0.000 0.826 273 L CB -0.181 41.710 42.059 -0.281 0.000 0.941 273 L HN 0.623 nan 8.230 nan 0.000 0.451 274 G N -0.244 108.456 108.800 -0.168 0.000 2.165 274 G HA2 -0.251 3.688 3.960 -0.035 0.000 0.226 274 G HA3 -0.251 3.688 3.960 -0.035 0.000 0.226 274 G C 0.514 175.347 174.900 -0.112 0.000 1.035 274 G CA 0.196 45.214 45.100 -0.137 0.000 0.744 274 G HN 0.338 nan 8.290 nan 0.000 0.501 275 L N -0.949 120.198 121.223 -0.127 0.000 2.616 275 L HA 0.635 4.954 4.340 -0.035 0.000 0.229 275 L C 1.284 178.106 176.870 -0.078 0.000 1.110 275 L CA 0.841 55.627 54.840 -0.091 0.000 0.884 275 L CB 0.114 42.114 42.059 -0.099 0.000 1.115 275 L HN 0.648 nan 8.230 nan 0.000 0.481 276 A N -0.901 121.859 122.820 -0.100 0.000 2.568 276 A HA 0.490 4.789 4.320 -0.035 0.000 0.291 276 A C -0.817 176.725 177.584 -0.070 0.000 1.159 276 A CA -0.488 51.503 52.037 -0.076 0.000 0.679 276 A CB 1.158 20.102 19.000 -0.093 0.000 1.285 276 A HN 0.007 nan 8.150 nan 0.000 0.428 277 D N -1.184 119.192 120.400 -0.041 0.000 2.461 277 D HA 0.281 4.900 4.640 -0.035 0.000 0.266 277 D C -0.499 175.806 176.300 0.009 0.000 1.085 277 D CA 0.888 54.874 54.000 -0.022 0.000 0.887 277 D CB 1.352 42.146 40.800 -0.010 0.000 1.309 277 D HN 0.215 nan 8.370 nan 0.000 0.498 278 V N 1.750 121.673 119.914 0.015 0.000 2.711 278 V HA 0.195 4.294 4.120 -0.035 0.000 0.304 278 V C -1.512 174.631 176.094 0.081 0.000 1.097 278 V CA -0.993 61.331 62.300 0.040 0.000 0.906 278 V CB 2.450 34.272 31.823 -0.001 0.000 1.015 278 V HN 0.070 nan 8.190 nan 0.000 0.427 279 Y N 6.002 126.281 120.300 -0.035 0.000 2.331 279 Y HA 0.782 5.312 4.550 -0.033 0.000 0.338 279 Y C -1.007 174.878 175.900 -0.025 0.000 0.992 279 Y CA -1.620 56.444 58.100 -0.060 0.000 1.121 279 Y CB 1.391 39.797 38.460 -0.091 0.000 1.184 279 Y HN 0.552 nan 8.280 nan 0.000 0.469 280 L N 7.858 128.918 121.223 -0.273 0.000 2.333 280 L HA 0.602 4.921 4.340 -0.035 0.000 0.280 280 L C -0.395 176.207 176.870 -0.447 0.000 1.004 280 L CA -0.781 53.848 54.840 -0.352 0.000 0.820 280 L CB 1.923 43.887 42.059 -0.158 0.000 1.247 280 L HN 0.611 nan 8.230 nan 0.000 0.416 281 R N 3.852 124.075 120.500 -0.461 0.000 2.607 281 R HA 0.445 4.764 4.340 -0.035 0.000 0.278 281 R C -1.690 174.539 176.300 -0.118 0.000 1.637 281 R CA -0.687 55.275 56.100 -0.230 0.000 1.325 281 R CB 0.839 31.010 30.300 -0.215 0.000 1.211 281 R HN 0.446 nan 8.270 nan 0.000 0.565 282 L N 5.058 126.239 121.223 -0.069 0.000 2.350 282 L HA 0.477 4.796 4.340 -0.035 0.000 0.275 282 L C -1.898 174.974 176.870 0.003 0.000 1.099 282 L CA -1.978 52.839 54.840 -0.039 0.000 0.808 282 L CB 0.924 42.958 42.059 -0.041 0.000 1.149 282 L HN 0.476 nan 8.230 nan 0.000 0.442 283 P HA 0.168 nan 4.420 nan 0.000 0.276 283 P C 0.768 178.084 177.300 0.027 0.000 1.230 283 P CA -0.058 63.070 63.100 0.047 0.000 0.776 283 P CB 1.058 32.798 31.700 0.067 0.000 0.888 284 I N 1.286 121.868 120.570 0.020 0.000 2.235 284 I HA -0.088 4.061 4.170 -0.035 0.000 0.241 284 I C 1.020 177.151 176.117 0.023 0.000 1.085 284 I CA 1.485 62.794 61.300 0.016 0.000 1.378 284 I CB -0.199 37.805 38.000 0.006 0.000 1.076 284 I HN 0.303 nan 8.210 nan 0.000 0.415 285 K N 1.041 121.462 120.400 0.036 0.000 2.206 285 K HA 0.361 4.660 4.320 -0.035 0.000 0.264 285 K C 0.407 177.053 176.600 0.077 0.000 0.967 285 K CA -0.232 56.087 56.287 0.052 0.000 0.844 285 K CB 1.908 34.442 32.500 0.056 0.000 1.099 285 K HN 0.073 nan 8.250 nan 0.000 0.441 286 L N 1.624 122.876 121.223 0.049 0.000 2.551 286 L HA -0.108 4.211 4.340 -0.035 0.000 0.228 286 L C 1.520 178.412 176.870 0.037 0.000 1.153 286 L CA 0.775 55.637 54.840 0.037 0.000 0.851 286 L CB -0.232 41.836 42.059 0.014 0.000 0.959 286 L HN 0.705 nan 8.230 nan 0.000 0.451 287 S N -1.712 114.020 115.700 0.053 0.000 2.496 287 S HA -0.131 4.318 4.470 -0.035 0.000 0.224 287 S C 0.699 175.332 174.600 0.055 0.000 0.996 287 S CA -0.173 58.051 58.200 0.040 0.000 0.927 287 S CB -0.414 62.811 63.200 0.042 0.000 0.774 287 S HN 0.319 nan 8.310 nan 0.000 0.524 288 Y N 3.605 123.896 120.300 -0.015 0.000 2.526 288 Y HA 0.252 4.781 4.550 -0.036 0.000 0.330 288 Y C 0.190 176.069 175.900 -0.035 0.000 1.156 288 Y CA -0.383 57.707 58.100 -0.017 0.000 1.419 288 Y CB 0.289 38.747 38.460 -0.004 0.000 1.250 288 Y HN 0.248 nan 8.280 nan 0.000 0.540 289 Q N 5.643 124.980 119.800 -0.771 0.000 2.348 289 Q HA 0.192 4.511 4.340 -0.035 0.000 0.265 289 Q C -0.579 174.884 176.000 -0.895 0.000 0.998 289 Q CA -0.977 54.460 55.803 -0.610 0.000 0.831 289 Q CB 1.457 29.973 28.738 -0.371 0.000 1.251 289 Q HN 0.614 nan 8.270 nan 0.000 0.456 290 E N 2.557 122.452 120.200 -0.508 0.000 2.442 290 E HA 0.010 4.339 4.350 -0.035 0.000 0.262 290 E C -0.281 176.140 176.600 -0.298 0.000 1.004 290 E CA 0.267 56.526 56.400 -0.234 0.000 0.928 290 E CB 0.607 30.323 29.700 0.027 0.000 0.937 290 E HN 0.209 nan 8.360 nan 0.000 0.446 291 K N 2.802 122.995 120.400 -0.346 0.000 2.218 291 K HA 0.134 4.433 4.320 -0.035 0.000 0.276 291 K C 1.504 177.783 176.600 -0.535 0.000 1.022 291 K CA -0.189 55.658 56.287 -0.733 0.000 0.946 291 K CB 0.550 32.187 32.500 -1.438 0.000 1.000 291 K HN 0.520 nan 8.250 nan 0.000 0.468 292 I N -1.540 118.780 120.570 -0.417 0.000 2.361 292 I HA -0.168 3.981 4.170 -0.035 0.000 0.251 292 I C 1.593 177.823 176.117 0.188 0.000 1.133 292 I CA 0.951 62.303 61.300 0.086 0.000 1.413 292 I CB -0.408 37.780 38.000 0.314 0.000 1.073 292 I HN 0.671 nan 8.210 nan 0.000 0.424 293 W N 1.390 122.825 121.300 0.224 0.000 2.699 293 W HA 0.115 4.753 4.660 -0.036 0.000 0.249 293 W C 1.143 177.719 176.519 0.095 0.000 1.280 293 W CA 0.301 57.742 57.345 0.161 0.000 1.345 293 W CB -1.142 28.399 29.460 0.134 0.000 1.128 293 W HN -0.008 nan 8.180 nan 0.000 0.642 294 D N -0.411 119.946 120.400 -0.073 0.000 2.355 294 D HA -0.081 4.537 4.640 -0.035 0.000 0.218 294 D C 1.379 177.405 176.300 -0.457 0.000 1.004 294 D CA 1.117 54.989 54.000 -0.213 0.000 0.880 294 D CB -0.182 40.391 40.800 -0.378 0.000 0.911 294 D HN 0.439 nan 8.370 nan 0.000 0.528 295 H N -1.814 117.454 119.070 0.329 0.000 3.794 295 H HA 0.337 4.872 4.556 -0.035 0.000 0.258 295 H C 1.700 177.158 175.328 0.216 0.000 1.120 295 H CA 0.333 56.632 56.048 0.419 0.000 1.166 295 H CB 0.404 30.481 29.762 0.524 0.000 1.517 295 H HN 0.029 nan 8.280 nan 0.000 0.615 296 A N 1.693 124.601 122.820 0.148 0.000 1.858 296 A HA -0.032 4.267 4.320 -0.035 0.000 0.216 296 A C 2.522 179.937 177.584 -0.281 0.000 1.190 296 A CA 1.965 53.764 52.037 -0.397 0.000 0.617 296 A CB -0.736 18.085 19.000 -0.297 0.000 0.827 296 A HN 0.325 nan 8.150 nan 0.000 0.443 297 A N -0.540 122.224 122.820 -0.094 0.000 1.902 297 A HA 0.094 4.392 4.320 -0.035 0.000 0.217 297 A C 2.411 179.914 177.584 -0.135 0.000 1.181 297 A CA 2.008 54.000 52.037 -0.074 0.000 0.623 297 A CB -1.412 17.605 19.000 0.028 0.000 0.818 297 A HN 0.780 nan 8.150 nan 0.000 0.443 298 G N -0.103 108.574 108.800 -0.205 0.000 2.422 298 G HA2 -0.315 3.624 3.960 -0.035 0.000 0.218 298 G HA3 -0.315 3.624 3.960 -0.035 0.000 0.218 298 G C 1.519 176.081 174.900 -0.563 0.000 1.146 298 G CA 1.056 45.839 45.100 -0.528 0.000 0.769 298 G HN 0.661 nan 8.290 nan 0.000 0.547 299 N N 0.393 118.899 118.700 -0.324 0.000 2.036 299 N HA -0.154 4.565 4.740 -0.035 0.000 0.195 299 N C 2.238 177.699 175.510 -0.081 0.000 1.037 299 N CA 1.914 54.943 53.050 -0.035 0.000 0.855 299 N CB -0.270 38.198 38.487 -0.031 0.000 1.033 299 N HN 0.188 nan 8.380 nan 0.000 0.423 300 V N 1.059 120.890 119.914 -0.137 0.000 2.548 300 V HA -0.074 4.025 4.120 -0.035 0.000 0.249 300 V C 2.291 178.367 176.094 -0.030 0.000 1.055 300 V CA 0.872 63.131 62.300 -0.068 0.000 1.065 300 V CB -0.242 31.516 31.823 -0.109 0.000 0.681 300 V HN 0.264 nan 8.190 nan 0.000 0.462 301 I N -0.656 119.868 120.570 -0.076 0.000 2.179 301 I HA -0.184 3.965 4.170 -0.035 0.000 0.242 301 I C 2.410 178.471 176.117 -0.093 0.000 1.088 301 I CA 1.603 62.870 61.300 -0.055 0.000 1.357 301 I CB -0.383 37.594 38.000 -0.038 0.000 1.051 301 I HN 0.169 nan 8.210 nan 0.000 0.409 302 V N 0.408 120.232 119.914 -0.150 0.000 2.287 302 V HA -0.352 3.746 4.120 -0.035 0.000 0.248 302 V C 2.502 178.534 176.094 -0.103 0.000 1.053 302 V CA 2.417 64.624 62.300 -0.155 0.000 1.027 302 V CB -0.923 30.762 31.823 -0.230 0.000 0.646 302 V HN 0.493 nan 8.190 nan 0.000 0.447 303 H N 0.556 119.557 119.070 -0.115 0.000 2.319 303 H HA -0.156 4.378 4.556 -0.036 0.000 0.299 303 H C 2.256 177.532 175.328 -0.087 0.000 1.092 303 H CA 2.047 58.047 56.048 -0.080 0.000 1.302 303 H CB 0.036 29.766 29.762 -0.054 0.000 1.373 303 H HN 0.310 nan 8.280 nan 0.000 0.497 304 E N -0.027 120.110 120.200 -0.106 0.000 2.268 304 E HA -0.007 4.322 4.350 -0.035 0.000 0.195 304 E C 1.939 178.425 176.600 -0.190 0.000 0.995 304 E CA 0.835 57.157 56.400 -0.129 0.000 0.836 304 E CB -0.297 29.395 29.700 -0.014 0.000 0.763 304 E HN 0.607 nan 8.360 nan 0.000 0.491 305 A N -0.131 122.551 122.820 -0.231 0.000 2.238 305 A HA 0.326 4.625 4.320 -0.035 0.000 0.208 305 A C 1.567 178.749 177.584 -0.669 0.000 1.177 305 A CA 0.906 52.734 52.037 -0.347 0.000 0.804 305 A CB -0.173 18.666 19.000 -0.269 0.000 0.823 305 A HN 0.235 nan 8.150 nan 0.000 0.482 306 G N -2.042 106.465 108.800 -0.489 0.000 2.141 306 G HA2 -0.026 3.913 3.960 -0.035 0.000 0.242 306 G HA3 -0.026 3.913 3.960 -0.035 0.000 0.242 306 G C 0.673 175.429 174.900 -0.240 0.000 0.982 306 G CA 0.314 45.164 45.100 -0.416 0.000 0.662 306 G HN 1.302 nan 8.290 nan 0.000 0.527 307 G N -0.950 107.722 108.800 -0.214 0.000 2.532 307 G HA2 0.739 4.678 3.960 -0.035 0.000 0.291 307 G HA3 0.739 4.678 3.960 -0.035 0.000 0.291 307 G C -0.211 174.657 174.900 -0.054 0.000 1.349 307 G CA -0.881 44.159 45.100 -0.099 0.000 1.038 307 G HN 0.663 nan 8.290 nan 0.000 0.518 308 I N -0.786 119.759 120.570 -0.041 0.000 2.608 308 I HA 0.347 4.496 4.170 -0.035 0.000 0.295 308 I C -0.971 175.123 176.117 -0.038 0.000 1.049 308 I CA -0.628 60.590 61.300 -0.137 0.000 1.063 308 I CB 2.489 40.235 38.000 -0.423 0.000 1.248 308 I HN 0.527 nan 8.210 nan 0.000 0.424 309 H N 4.191 123.194 119.070 -0.111 0.000 2.924 309 H HA 0.491 5.026 4.556 -0.035 0.000 0.333 309 H C -1.176 174.170 175.328 0.030 0.000 0.979 309 H CA -0.407 55.666 56.048 0.043 0.000 1.326 309 H CB 1.595 31.392 29.762 0.060 0.000 1.600 309 H HN 0.795 nan 8.280 nan 0.000 0.520 310 T N 0.826 115.486 114.554 0.177 0.000 2.716 310 T HA 0.178 4.507 4.350 -0.035 0.000 0.286 310 T C -0.034 174.653 174.700 -0.021 0.000 1.052 310 T CA -1.054 61.073 62.100 0.046 0.000 1.024 310 T CB 1.748 70.721 68.868 0.173 0.000 1.349 310 T HN 0.582 nan 8.240 nan 0.000 0.525 311 D N 0.029 120.391 120.400 -0.064 0.000 2.356 311 D HA 0.336 4.955 4.640 -0.035 0.000 0.258 311 D C 0.943 177.215 176.300 -0.047 0.000 1.279 311 D CA -0.244 53.703 54.000 -0.088 0.000 1.016 311 D CB 0.399 41.138 40.800 -0.102 0.000 1.107 311 D HN 0.816 nan 8.370 nan 0.000 0.544 312 A N -1.168 121.610 122.820 -0.069 0.000 2.348 312 A HA 0.236 4.535 4.320 -0.035 0.000 0.224 312 A C 1.660 179.209 177.584 -0.058 0.000 1.227 312 A CA -0.039 51.955 52.037 -0.071 0.000 0.885 312 A CB -0.269 18.682 19.000 -0.083 0.000 0.933 312 A HN 0.541 nan 8.150 nan 0.000 0.506 313 M N -2.380 117.191 119.600 -0.048 0.000 2.583 313 M HA 0.162 4.621 4.480 -0.035 0.000 0.217 313 M C 1.351 177.633 176.300 -0.030 0.000 1.655 313 M CA 0.526 55.802 55.300 -0.040 0.000 1.114 313 M CB 0.299 32.876 32.600 -0.038 0.000 1.384 313 M HN 0.294 nan 8.290 nan 0.000 0.562 314 E N 0.596 120.778 120.200 -0.030 0.000 2.385 314 E HA -0.082 4.247 4.350 -0.035 0.000 0.194 314 E C -0.412 176.183 176.600 -0.008 0.000 1.013 314 E CA 0.235 56.621 56.400 -0.023 0.000 0.866 314 E CB 0.274 29.954 29.700 -0.033 0.000 0.832 314 E HN 0.307 nan 8.360 nan 0.000 0.500 315 D N 0.326 120.729 120.400 0.005 0.000 2.775 315 D HA -0.141 4.478 4.640 -0.035 0.000 0.235 315 D C -0.851 175.464 176.300 0.025 0.000 1.120 315 D CA 0.635 54.661 54.000 0.045 0.000 0.708 315 D CB -1.147 39.686 40.800 0.054 0.000 1.084 315 D HN 0.110 nan 8.370 nan 0.000 0.434 316 V N -3.207 116.704 119.914 -0.006 0.000 2.769 316 V HA 0.916 5.015 4.120 -0.035 0.000 0.312 316 V C -2.248 173.816 176.094 -0.049 0.000 1.058 316 V CA -1.978 60.304 62.300 -0.029 0.000 0.952 316 V CB 1.806 33.601 31.823 -0.047 0.000 1.019 316 V HN -0.076 nan 8.190 nan 0.000 0.445 317 P HA 0.285 nan 4.420 nan 0.000 0.269 317 P C -0.383 176.843 177.300 -0.123 0.000 1.209 317 P CA -0.164 62.893 63.100 -0.072 0.000 0.776 317 P CB 0.341 32.010 31.700 -0.052 0.000 0.876 318 L N 2.087 123.201 121.223 -0.181 0.000 2.426 318 L HA 0.182 4.501 4.340 -0.035 0.000 0.271 318 L C 0.805 177.513 176.870 -0.269 0.000 1.169 318 L CA 0.137 54.788 54.840 -0.314 0.000 0.836 318 L CB 0.042 41.807 42.059 -0.490 0.000 1.112 318 L HN 0.343 nan 8.230 nan 0.000 0.465 319 D N 2.099 122.283 120.400 -0.361 0.000 2.454 319 D HA 0.199 4.817 4.640 -0.035 0.000 0.225 319 D C -0.019 176.083 176.300 -0.331 0.000 1.081 319 D CA -0.343 53.522 54.000 -0.225 0.000 0.864 319 D CB 0.610 41.316 40.800 -0.157 0.000 1.040 319 D HN 0.219 nan 8.370 nan 0.000 0.517 320 F N 1.638 121.566 119.950 -0.038 0.000 2.693 320 F HA 0.291 4.799 4.527 -0.033 0.000 0.303 320 F C 2.007 177.852 175.800 0.075 0.000 1.143 320 F CA -0.175 57.830 58.000 0.008 0.000 1.389 320 F CB 0.816 39.809 39.000 -0.012 0.000 1.060 320 F HN 0.512 nan 8.300 nan 0.000 0.535 321 G N -0.578 108.299 108.800 0.127 0.000 3.575 321 G HA2 -0.062 3.877 3.960 -0.035 0.000 0.273 321 G HA3 -0.062 3.877 3.960 -0.035 0.000 0.273 321 G C 1.004 175.935 174.900 0.052 0.000 1.053 321 G CA -0.234 44.947 45.100 0.135 0.000 0.803 321 G HN 0.320 nan 8.290 nan 0.000 0.528 322 N N 0.628 119.328 118.700 -0.001 0.000 2.280 322 N HA 0.273 4.992 4.740 -0.035 0.000 0.192 322 N C 1.098 176.570 175.510 -0.063 0.000 1.109 322 N CA 0.893 53.912 53.050 -0.052 0.000 0.855 322 N CB 0.591 39.018 38.487 -0.099 0.000 0.974 322 N HN 0.358 nan 8.380 nan 0.000 0.482 323 G N 1.077 109.850 108.800 -0.046 0.000 2.384 323 G HA2 -0.201 3.738 3.960 -0.035 0.000 0.200 323 G HA3 -0.201 3.738 3.960 -0.035 0.000 0.200 323 G C 0.104 174.967 174.900 -0.060 0.000 1.205 323 G CA -0.463 44.577 45.100 -0.101 0.000 1.116 323 G HN 0.276 nan 8.290 nan 0.000 0.547 324 R N 0.585 121.043 120.500 -0.070 0.000 2.276 324 R HA 0.217 4.536 4.340 -0.035 0.000 0.203 324 R C 1.276 177.479 176.300 -0.162 0.000 1.017 324 R CA 1.459 57.545 56.100 -0.023 0.000 1.010 324 R CB -0.123 30.219 30.300 0.070 0.000 0.900 324 R HN 0.819 nan 8.270 nan 0.000 0.469 325 T N -2.714 111.741 114.554 -0.166 0.000 2.916 325 T HA 0.505 4.834 4.350 -0.035 0.000 0.292 325 T C -0.249 174.318 174.700 -0.222 0.000 1.064 325 T CA -0.915 61.043 62.100 -0.237 0.000 1.011 325 T CB 1.726 70.445 68.868 -0.249 0.000 1.152 325 T HN -0.112 nan 8.240 nan 0.000 0.510 326 L N 1.897 122.960 121.223 -0.266 0.000 2.292 326 L HA 0.583 4.902 4.340 -0.035 0.000 0.284 326 L C 1.521 178.249 176.870 -0.236 0.000 1.065 326 L CA -0.971 53.694 54.840 -0.292 0.000 0.806 326 L CB 1.324 43.175 42.059 -0.347 0.000 1.175 326 L HN 1.030 nan 8.230 nan 0.000 0.431 327 A N 1.646 124.344 122.820 -0.204 0.000 2.123 327 A HA 0.038 4.336 4.320 -0.035 0.000 0.214 327 A C 1.191 178.689 177.584 -0.143 0.000 1.152 327 A CA 0.718 52.660 52.037 -0.157 0.000 0.728 327 A CB -0.514 18.409 19.000 -0.128 0.000 0.814 327 A HN 0.772 nan 8.150 nan 0.000 0.464 328 T N -1.468 112.989 114.554 -0.162 0.000 2.729 328 T HA 0.423 4.752 4.350 -0.035 0.000 0.298 328 T C -0.183 174.445 174.700 -0.120 0.000 1.013 328 T CA -0.502 61.517 62.100 -0.135 0.000 0.957 328 T CB 0.517 69.293 68.868 -0.153 0.000 1.130 328 T HN 0.029 nan 8.240 nan 0.000 0.526 329 K N 1.022 121.367 120.400 -0.092 0.000 2.339 329 K HA 0.606 4.905 4.320 -0.035 0.000 0.264 329 K C 0.702 177.263 176.600 -0.065 0.000 0.986 329 K CA -0.010 56.240 56.287 -0.061 0.000 0.866 329 K CB 0.812 33.288 32.500 -0.040 0.000 1.103 329 K HN 1.212 nan 8.250 nan 0.000 0.441 330 G N 0.746 109.516 108.800 -0.050 0.000 2.855 330 G HA2 -0.192 3.747 3.960 -0.035 0.000 0.352 330 G HA3 -0.192 3.747 3.960 -0.035 0.000 0.352 330 G C -1.067 173.757 174.900 -0.128 0.000 1.415 330 G CA -0.650 44.412 45.100 -0.063 0.000 0.871 330 G HN 0.386 nan 8.290 nan 0.000 0.543 331 V N 0.286 120.112 119.914 -0.147 0.000 2.851 331 V HA 0.694 4.793 4.120 -0.035 0.000 0.307 331 V C 0.124 176.126 176.094 -0.154 0.000 1.129 331 V CA -0.579 61.631 62.300 -0.150 0.000 0.932 331 V CB 1.938 33.642 31.823 -0.198 0.000 1.024 331 V HN 0.823 nan 8.190 nan 0.000 0.426 332 I N 3.202 123.770 120.570 -0.003 0.000 2.533 332 I HA 0.838 4.987 4.170 -0.035 0.000 0.290 332 I C -0.061 176.253 176.117 0.328 0.000 1.056 332 I CA -0.583 60.720 61.300 0.004 0.000 1.057 332 I CB 2.165 40.106 38.000 -0.099 0.000 1.240 332 I HN 0.745 nan 8.210 nan 0.000 0.423 333 A N 4.347 127.375 122.820 0.347 0.000 2.413 333 A HA 0.949 5.248 4.320 -0.035 0.000 0.307 333 A C -0.527 177.250 177.584 0.323 0.000 1.087 333 A CA -0.399 51.900 52.037 0.436 0.000 0.750 333 A CB 1.878 21.116 19.000 0.397 0.000 1.296 333 A HN 0.736 nan 8.150 nan 0.000 0.423 334 S N -0.698 115.190 115.700 0.314 0.000 2.688 334 S HA 0.533 4.982 4.470 -0.035 0.000 0.275 334 S C 0.580 175.252 174.600 0.120 0.000 1.175 334 S CA 0.278 58.608 58.200 0.216 0.000 0.818 334 S CB 0.828 64.196 63.200 0.280 0.000 1.157 334 S HN 1.734 nan 8.310 nan 0.000 0.482 335 S N 0.174 115.915 115.700 0.069 0.000 2.561 335 S HA 0.478 4.927 4.470 -0.035 0.000 0.225 335 S C 1.421 176.101 174.600 0.134 0.000 0.977 335 S CA 0.397 58.606 58.200 0.014 0.000 0.926 335 S CB -1.492 61.672 63.200 -0.060 0.000 0.769 335 S HN 2.340 nan 8.310 nan 0.000 0.533 336 G N 2.196 111.092 108.800 0.160 0.000 2.698 336 G HA2 -0.162 3.777 3.960 -0.035 0.000 0.233 336 G HA3 -0.162 3.777 3.960 -0.035 0.000 0.233 336 G C -2.741 172.262 174.900 0.172 0.000 1.352 336 G CA -0.449 44.749 45.100 0.163 0.000 0.879 336 G HN 0.465 nan 8.290 nan 0.000 0.567 337 P HA 0.172 nan 4.420 nan 0.000 0.286 337 P C 1.078 178.425 177.300 0.079 0.000 1.293 337 P CA -0.173 62.963 63.100 0.061 0.000 0.770 337 P CB 0.489 32.194 31.700 0.008 0.000 1.206 338 R N 0.365 120.896 120.500 0.051 0.000 2.119 338 R HA -0.232 4.087 4.340 -0.035 0.000 0.246 338 R C 1.781 178.132 176.300 0.086 0.000 1.146 338 R CA 2.218 58.356 56.100 0.062 0.000 0.962 338 R CB -0.485 29.833 30.300 0.030 0.000 0.863 338 R HN 0.381 nan 8.270 nan 0.000 0.442 339 E N 0.649 120.883 120.200 0.056 0.000 2.106 339 E HA -0.145 4.184 4.350 -0.035 0.000 0.192 339 E C 1.818 178.449 176.600 0.051 0.000 0.984 339 E CA 0.937 57.363 56.400 0.045 0.000 0.806 339 E CB -0.168 29.547 29.700 0.026 0.000 0.750 339 E HN 0.263 nan 8.360 nan 0.000 0.458 340 L N 0.215 121.476 121.223 0.064 0.000 2.072 340 L HA -0.161 4.158 4.340 -0.035 0.000 0.205 340 L C 2.132 179.038 176.870 0.059 0.000 1.079 340 L CA 2.049 56.922 54.840 0.054 0.000 0.752 340 L CB -0.582 41.515 42.059 0.063 0.000 0.906 340 L HN 0.254 nan 8.230 nan 0.000 0.436 341 H N 0.305 119.389 119.070 0.023 0.000 2.319 341 H HA -0.198 4.337 4.556 -0.035 0.000 0.299 341 H C 1.856 177.191 175.328 0.012 0.000 1.092 341 H CA 2.402 58.464 56.048 0.023 0.000 1.302 341 H CB 0.194 29.977 29.762 0.035 0.000 1.373 341 H HN 0.353 nan 8.280 nan 0.000 0.497 342 D N 0.002 120.481 120.400 0.132 0.000 2.144 342 D HA -0.145 4.474 4.640 -0.035 0.000 0.199 342 D C 2.257 178.554 176.300 -0.004 0.000 0.984 342 D CA 0.813 54.853 54.000 0.067 0.000 0.834 342 D CB -0.439 40.400 40.800 0.064 0.000 0.955 342 D HN 0.298 nan 8.370 nan 0.000 0.465 343 L N 0.741 121.958 121.223 -0.010 0.000 2.017 343 L HA -0.150 4.169 4.340 -0.035 0.000 0.208 343 L C 2.216 179.049 176.870 -0.062 0.000 1.073 343 L CA 1.395 56.218 54.840 -0.028 0.000 0.745 343 L CB -0.631 41.418 42.059 -0.017 0.000 0.894 343 L HN -0.111 nan 8.230 nan 0.000 0.432 344 V N -1.107 118.745 119.914 -0.104 0.000 2.295 344 V HA -0.278 3.820 4.120 -0.035 0.000 0.246 344 V C 2.514 178.517 176.094 -0.152 0.000 1.049 344 V CA 1.723 63.937 62.300 -0.143 0.000 1.024 344 V CB -0.634 31.064 31.823 -0.209 0.000 0.648 344 V HN 0.358 nan 8.190 nan 0.000 0.447 345 V N 1.008 120.813 119.914 -0.181 0.000 2.427 345 V HA -0.198 3.900 4.120 -0.035 0.000 0.248 345 V C 2.679 178.730 176.094 -0.071 0.000 1.051 345 V CA 2.117 64.341 62.300 -0.127 0.000 1.048 345 V CB -0.778 30.991 31.823 -0.090 0.000 0.666 345 V HN 0.761 nan 8.190 nan 0.000 0.456 346 S N -0.487 115.182 115.700 -0.053 0.000 2.402 346 S HA -0.191 4.258 4.470 -0.035 0.000 0.229 346 S C 1.905 176.482 174.600 -0.039 0.000 1.021 346 S CA 1.704 59.883 58.200 -0.035 0.000 0.974 346 S CB -0.696 62.490 63.200 -0.022 0.000 0.800 346 S HN 0.559 nan 8.310 nan 0.000 0.484 347 T N 2.042 116.568 114.554 -0.047 0.000 2.777 347 T HA -0.068 4.261 4.350 -0.035 0.000 0.266 347 T C 2.094 176.765 174.700 -0.049 0.000 1.040 347 T CA 1.511 63.584 62.100 -0.046 0.000 1.141 347 T CB -0.700 68.138 68.868 -0.050 0.000 0.868 347 T HN 0.567 nan 8.240 nan 0.000 0.444 348 S N 0.234 115.896 115.700 -0.062 0.000 2.353 348 S HA -0.188 4.261 4.470 -0.035 0.000 0.222 348 S C 2.476 177.048 174.600 -0.047 0.000 1.035 348 S CA 1.546 59.709 58.200 -0.062 0.000 1.025 348 S CB -1.021 62.132 63.200 -0.080 0.000 0.902 348 S HN 0.688 nan 8.310 nan 0.000 0.440 349 C N 1.232 120.506 119.300 -0.044 0.000 2.393 349 C HA -0.153 4.285 4.460 -0.035 0.000 0.276 349 C C 2.456 177.429 174.990 -0.028 0.000 1.215 349 C CA 2.030 61.028 59.018 -0.034 0.000 1.743 349 C CB -1.804 25.918 27.740 -0.030 0.000 2.044 349 C HN 0.808 nan 8.230 nan 0.000 0.464 350 D N -0.351 120.032 120.400 -0.028 0.000 2.117 350 D HA -0.109 4.510 4.640 -0.035 0.000 0.197 350 D C 2.154 178.440 176.300 -0.023 0.000 0.987 350 D CA 1.676 55.662 54.000 -0.023 0.000 0.829 350 D CB -0.084 40.703 40.800 -0.022 0.000 0.961 350 D HN 0.380 nan 8.370 nan 0.000 0.460 351 V N 0.537 120.435 119.914 -0.027 0.000 2.287 351 V HA -0.234 3.865 4.120 -0.035 0.000 0.248 351 V C 2.551 178.632 176.094 -0.022 0.000 1.053 351 V CA 1.492 63.776 62.300 -0.025 0.000 1.027 351 V CB -0.421 31.382 31.823 -0.032 0.000 0.646 351 V HN 0.310 nan 8.190 nan 0.000 0.447 352 I N -0.528 120.028 120.570 -0.024 0.000 2.226 352 I HA -0.240 3.909 4.170 -0.035 0.000 0.245 352 I C 2.676 178.784 176.117 -0.015 0.000 1.100 352 I CA 1.255 62.543 61.300 -0.019 0.000 1.374 352 I CB -0.431 37.556 38.000 -0.021 0.000 1.057 352 I HN 0.330 nan 8.210 nan 0.000 0.413 353 Q N 0.259 120.049 119.800 -0.016 0.000 2.226 353 Q HA -0.155 4.164 4.340 -0.035 0.000 0.204 353 Q C 2.310 178.303 176.000 -0.011 0.000 0.975 353 Q CA 1.810 57.605 55.803 -0.014 0.000 0.866 353 Q CB -0.337 28.392 28.738 -0.015 0.000 0.915 353 Q HN 0.588 nan 8.270 nan 0.000 0.440 354 S N -0.469 115.224 115.700 -0.012 0.000 2.603 354 S HA 0.064 4.513 4.470 -0.035 0.000 0.220 354 S C 0.854 175.449 174.600 -0.008 0.000 0.967 354 S CA -0.353 57.840 58.200 -0.010 0.000 0.920 354 S CB 0.142 63.335 63.200 -0.011 0.000 0.773 354 S HN 0.132 nan 8.310 nan 0.000 0.529 355 R N 0.000 120.495 120.500 -0.008 0.000 2.786 355 R HA 0.000 4.319 4.340 -0.035 0.000 0.208 355 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 355 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535